Sodium 1-pentanesulfonate - for ion pair chromatography, ≥98% , CAS No.22767-49-3

CAS: 22767-49-3 Cat. No.: S124053 Molecular Weight: 174.19 EC Number: 245-208-4 PubChem CID: 23664617

GRADE & PURITY for Ion pair chromatography, ≥98%

Synonyms

1-Pentanesulfonic acid, sodium salt | DTXSID5066825 | Sodium pentanesulfonate, BioXtra | CARBOPHENOTHION [ISO] | P0343 | (N-(2-ETHYLTHIO)BENZENE SULFONAMIDO-S,O,O- DIISOPROPYLPHOSPHORODITHIOATE | F10023 | 1-Pentanesulfonic acid sodium salt | 1-Pentanesulf

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

1-Pentanesulfonic acid, sodium salt | DTXSID5066825 | Sodium pentanesulfonate, BioXtra | CARBOPHENOTHION [ISO] | P0343 | (N-(2-ETHYLTHIO)BENZENE SULFONAMIDO-S, O, O- DIISOPROPYLPHOSPHORODITHIOATE | F10023 | 1-Pentanesulfonic acid sodium salt | 1-Pentanesulf

Specifications & Purity

for ion pair chromatography, ≥98%

Storage

Room temperature

Shipped In

Normal

Grade

for Ion pair chromatography

Purity

≥98%

Names and Identifiers

• Canonical Smiles: CCCCCS(=O)(=O)[O-].[Na+]
• IUPAC Name: sodium;pentane-1-sulfonate
• InChIKey: ROBLTDOHDSGGDT-UHFFFAOYSA-M
• INCHI: 1S/C5H12O3S.Na/c1-2-3-4-5-9(6,7)8;/h2-5H2,1H3,(H,6,7,8);/q;+1/p-1
• Isomeric SMILES: CCCCCS(=O)(=O)[O-].[Na+]
• WGK Germany: 3
• PubChem CID: 23664617
• Molecular Weight: 174.19

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 Organic cations
• 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 - Organic cation - 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

Chemical and Physical Properties

• Solubility: Soluble in water
• Sensitivity: Hygroscopic
• Melt Point(°C): >300°
• Molecular Weight: 174.200 g/mol
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 174.033 Da
• Monoisotopic Mass: 174.033 Da
• Topological Polar Surface Area: 65.600 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 147.000
• 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. Xiaomin Yi, Hongwei Yu, Lidan Ye.  (2023)  Rational design of transaminases based on comparative analysis of catalytically active and distance-free modes of the high-energy intermediate state.  BIOTECHNOLOGY AND BIOENGINEERING,  121  (3): (1005-1015).  [PMID:38108196] [10.1002/bit.28626]

2. Weng Chunyue, Mi Zheyan, Li Meijing, Qin Haibin, Hu Zhongce, Liu Zhiqiang, Zheng Yuguo, Wang Yuanshan.  (2022)  Improvement of S-adenosyl-L-methionine production in Saccharomyces cerevisiae by atmospheric and room temperature plasma-ultraviolet compound mutagenesis and droplet microfluidic adaptive evolution.  3 Biotech,  12  (9): (1-15).  [PMID:35975026] [10.1007/s13205-022-03297-x]

3. Shiwei Yang, Yihuan Song, Qingfang Ma, Heyong Cheng, Yuanchao Wang, Jinhua Liu.  (2020)  Quantification of ultra-trace organolead species in environmental water by inductively coupled plasma mass spectrometry with online solid-phase extraction and high performance liquid chromatographic separation.  ANALYTICA CHIMICA ACTA,      [PMID:32993871] [10.1016/j.aca.2020.07.046]

4. Jiankun Cao, Sihui Liang, Hao Zhang, Qian Xu, Wenliang Ji.  (2020)  Sodium 4-styrenesulfonate functionalized nanofibers mat as 96-well plate solid–phase extraction adsorbent for quantitative determination of multiple β-agonists residues in pork samples.  FOOD CHEMISTRY,      [PMID:32736157] [10.1016/j.foodchem.2020.127631]

5. Ziru Lian, Zhenlin Liang, Jiangtao Wang.  (2015)  Determination of melamine in aquaculture feed samples based on molecularly imprinted solid-phase extraction.  JOURNAL OF SEPARATION SCIENCE,  38  (20): (3655-3660).  [PMID:26304786] [10.1002/jssc.201500663]

6. Runze Zhou, Zhi Xiao, Tianchi Lu, Yaqi Zhang, Ting Liu, Liping Hu, Xing Lu, Feifei Wang, Luyong Zhang, Huixia Lv.  (2025)  Double-layer skin equivalents as diffusion models for topical and transdermal drug delivery studies.  CARBOHYDRATE POLYMERS,      [PMID:40158983] [10.1016/j.carbpol.2025.123446]

7. Zhenqiang Wang, Jinqian Yu, Lei Zhao, Tong Niu, Xiao Wang.  (2024)  Efficient discovery of active isolates from Dioscorea spongiosa by the combination of bioassay-guided macroporous resin column chromatography and high-speed counter-current chromatography.  JOURNAL OF SEPARATION SCIENCE,  47  (3): (2300741).  [PMID:38356225] [10.1002/jssc.202300741]

8. Feng Guo, Pingxiu Zeng, Jinhua Liu, Hongmei Hu, Wenbin Zhu, Yuanchao Wang, Heyong Cheng.  (2024)  Simultaneous preconcentration and quantification of ultra-trace tin and lead species in seawater by online SPE coupled with HPLC-ICP-MS.  ANALYTICA CHIMICA ACTA,      [PMID:38336410] [10.1016/j.aca.2024.342294]

9. Feng Guo, Pingxiu Zeng, Jinhua Liu, Hongmei Hu, Wenbin Zhu, Yuanchao Wang, Heyong Cheng.  (2024)  Simultaneous quantification of tin and lead species in Antarctic krill and fish by interfacing high-performance liquid chromatography with inductively coupled plasma mass spectrometry based on strong cation-exchange and Amphion columns.  FOOD CHEMISTRY,      [PMID:38295562] [10.1016/j.foodchem.2024.138552]