1-Octanesulfonic acid sodium salt - UltraBio™, Ultra pure , CAS No.5324-84-5

CAS: 5324-84-5 Cat. No.: O475290 Molecular Weight: 216.27 Beilstein Registry Number: 3574241 EC Number: 226-195-4

GRADE & PURITY UltraBio™, Ultra pure

Synonyms

UNII-J46EZ5JYB3 | W-105760 | BCP22519 | DTXSID2027595 | WITCONATE NAS-FAL | J46EZ5JYB3 | Sodium octane-1-sulfonate;Sodium 1-octanesulfonate | sodium n-octanesulfonate | 1-Octanesulfonic acid sodium salt, for HPLC, >=99% | 1-Octanesulfonic acid, sodium sal

Storage

Room temperature

Overview

Description

Ion-pairing reagent for HPLC analysis of peptides and proteins.

Specifications

Synonyms

UNII-J46EZ5JYB3 | W-105760 | BCP22519 | DTXSID2027595 | WITCONATE NAS-FAL | J46EZ5JYB3 | Sodium octane-1-sulfonate;Sodium 1-octanesulfonate | sodium n-octanesulfonate | 1-Octanesulfonic acid sodium salt, for HPLC, >=99% | 1-Octanesulfonic acid, sodium sal

Specifications & Purity

UltraBio™, Ultra pure

Storage

Room temperature

Grade

Ultra pure, UltraBio™

Names and Identifiers

• Canonical Smiles: CCCCCCCCS(=O)(=O)[O-].[Na+]
• IUPAC Name: sodium;octane-1-sulfonate
• InChIKey: HRQDCDQDOPSGBR-UHFFFAOYSA-M
• INCHI: 1S/C8H18O3S.Na/c1-2-3-4-5-6-7-8-12(9,10)11;/h2-8H2,1H3,(H,9,10,11);/q;+1/p-1
• Isomeric SMILES: CCCCCCCCS(=O)(=O)[O-].[Na+]
• WGK Germany: 3
• Alternate CAS: 3944-72-7
• Molecular Weight: 216.27
• Beilstein: 3574241
• Reaxy-Rn: 3574241
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=3574241&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Organic sulfonic acids and derivatives
      • Subclass Organosulfonic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Organic sulfonic acids and derivatives
• Subclass: Organosulfonic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Organosulfonic acids
• Alternative Parents: Sulfonyls Alkanesulfonic acids Organic sodium salts Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Alkanesulfonic acid - Sulfonyl - Organosulfonic acid - Organic alkali metal salt - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organic sodium salt - Organic salt - Organosulfur compound - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as organosulfonic acids. These are compounds containing the sulfonic acid group, which has the general structure RS(=O)2OH (R is not a hydrogen atom).
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Mechanisms of Action

Chemical and Physical Properties

• Solubility: H2O: 1M at20°C, clear, colorless
• Melt Point(°C): 300°C
• Molecular Weight: 216.280 g/mol
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 7
• Exact Mass: 216.08 Da
• Monoisotopic Mass: 216.08 Da
• Topological Polar Surface Area: 65.600 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 184.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 2

XLogP3

References

1. Haolin Li, Fan Xu, Kun Cui, Bingyu Tian, Rui Dong, Mingjin Fan.  (2023)  Interfacial adsorption and tribological response of various functional groups on titanium surface: In-depth research conducted on the lubricating mechanism of liquid lubricants.  TRIBOLOGY INTERNATIONAL,      [PMID:] [10.1016/j.triboint.2023.108885]

2. Xiaoyi Chen, Sameer Hussain, Yuhai Tang, Xi Chen, Sijie Zhang, Yue Wang, Pei Zhang, Ruixia Gao, Sicen Wang, Yi Hao.  (2022)  Two-in-one platform based on conjugated polymer for ultrasensitive ratiometric detection and efficient removal of perfluoroalkyl substances from environmental water.  SCIENCE OF THE TOTAL ENVIRONMENT,      [PMID:36436641] [10.1016/j.scitotenv.2022.160467]

3. Hong Pan, Ya-nan Bu, Wen-Jing Lian, Shu-lin Zhang, Shu-hong Sun, Jing Han.  (2020)  Solution and rheological properties of cationic cellulose/gemini surfactant: Effect of the alkyl chain and spacer length.  CARBOHYDRATE POLYMERS,      [PMID:32299568] [10.1016/j.carbpol.2020.116200]

4. Jiao Zhe, Li Jingwen, Mo Liangji, Liang Jinming, Fan Hongbo.  (2018)  A molecularly imprinted chitosan doped with carbon quantum dots for fluorometric determination of perfluorooctane sulfonate.  MICROCHIMICA ACTA,  185  (10): (1-9).  [PMID:30242509] [10.1007/s00604-018-2996-y]

5. Ying Li, Danqing Wang, Shan Lu, Lijuan Zeng, Yu Wang, Wenting Song, Jianping Liu.  (2018)  Pramipexole nanocrystals for transdermal permeation: Characterization and its enhancement micro-mechanism.  EUROPEAN JOURNAL OF PHARMACEUTICAL SCIENCES,      [PMID:30076954] [10.1016/j.ejps.2018.08.003]

6. Shaoyang Zhang, Guorong Zhu, Zhixiang Pan, Yi Wei, Zuoming Nie, Qing Sheng, Zhongyi Yang.  (2024)  Improving the production efficiency of L-threo-methylsulfonylphenylserine by removing acetaldehyde through aeration.  PROCESS BIOCHEMISTRY,      [PMID:] [10.1016/j.procbio.2024.05.025]

7. Liu Yuexuan, Hou Junlin, Qi Zhaoyao, Yang Liping, Du Zhixin, Wu Yongye, Song Qi, Li Xiaobing, Sun Jianhua, Chen Ping, Guan Xutao, Li Lingling.  (2025)  Prenatal psychological stress mediates vertical transmission of gut microbiome to the next generation affecting offspring depressive-like behaviors and neurotransmitter.  BMC Psychology,  13  (1): (1-15).  [PMID:40665363] [10.1186/s40359-025-03088-y]

8. Yixiao Gao, Fengyuan Xin, Tao Wang, Chengjun Shao, Ying Hu, Zhuoya Chen, Yiwei Wang, Fenghua Xie, Tianyu Li, Sijie Li, Liqun Ren, Caiqin Li, Xian Yang, Zhongjun Yang, Meijie Li, KaMun Tan, Tao Bai, Changwei Wei, Hanchuan Peng, Kun Li, Yichang Jia, Kexin Yuan.  (2025)  VIVIT: Resolving trans-scale volumetric biological architectures via ionic glassy tissue.  CELL,      [PMID:40795853] [10.1016/j.cell.2025.07.023]

9. Lingyue Zhang, Chuyang Y. Tang, Chu Tang, Huijing Wang, Jianchao Wang, Ruiying Li, Haopeng Feng, Dongbei Yue.  (2023)  Superhydrophobic Nanoparticles: An Efficiently Selective Adsorbent for Surfactant-Like Contaminants from Complex Wastewater Matrices.  Small,      [PMID:37731008] [10.1002/smll.202305807]

10. Yueshan Li, Yulin Zhang, Ji Lan, Bin Yan, Junying Qiu, Qingdang Meng, Yinjie Peng, Lingying Shi, Rong Ran.  (2020)  Ion-conducting gel with light-controlled variable conductivity: From cyclodextrin to messenger of light.  POLYMER,      [PMID:] [10.1016/j.polymer.2020.122798]

11. Xinmeng Wang, Yanwen Liu, Su Li, Weiyan Wang, Juan Wang.  (2025)  Magnetically boosted light-driven hydrogel microrobots for ultrasensitive and fast detection of PFOS distribution in unprocessed urine, bile, and whole blood.  JOURNAL OF HAZARDOUS MATERIALS,      [PMID:40602117] [10.1016/j.jhazmat.2025.139106]

12. Fanke Tong, Ruitong Zhang, Deyan Li, Han Qu, Xiang Li, Qiang Gao, Delin Qi, Shubo Deng, Wei Wang.  (2026)  Fluorinated amino covalent organic frameworks for efficient adsorption of per- and polyfluoroalkyl substances in water.  ENVIRONMENTAL RESEARCH,      [PMID:41638331] [10.1016/j.envres.2026.123931]