4-Methoxybenzenesulfonic acid - ≥98% , CAS No.5857-42-1

CAS: 5857-42-1 Cat. No.: M665129 Molecular Weight: 188.20 EC Number: 688-110-0 PubChem CID: 604723

GRADE & PURITY ≥98%

Storage

Argon charged,Room temperature

Shipped In

Normal

Specifications

Specifications & Purity

≥98%

Storage

Argon charged, Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Canonical Smiles: COC1=CC=C(C=C1)S(=O)(=O)O
• IUPAC Name: 4-methoxybenzenesulfonic acid
• InChIKey: IWYVYUZADLIDEY-UHFFFAOYSA-N
• INCHI: 1S/C7H8O4S/c1-11-6-2-4-7(5-3-6)12(8,9)10/h2-5H,1H3,(H,8,9,10)
• Isomeric SMILES: COC1=CC=C(C=C1)S(=O)(=O)O
• PubChem CID: 604723
• Molecular Weight: 188.20

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Benzenesulfonic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzenesulfonic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzenesulfonic acids and derivatives
• Alternative Parents: Benzenesulfonyl compounds 1-sulfo,2-unsubstituted aromatic compounds Phenoxy compounds Methoxybenzenes Anisoles Alkyl aryl ethers Sulfonyls Organosulfonic acids Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzenesulfonate - Benzenesulfonyl group - Arylsulfonic acid or derivatives - 1-sulfo,2-unsubstituted aromatic compound - Phenoxy compound - Anisole - Methoxybenzene - Phenol ether - Alkyl aryl ether - Sulfonyl - Organosulfonic acid - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Ether - Organic oxygen compound - Organooxygen compound - Organosulfur compound - Hydrocarbon derivative - Organic oxide - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzenesulfonic acids and derivatives. These are organic compounds containing a sulfonic acid or a derivative thereof that is linked to a benzene ring.
• 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

• Molecular Weight: 188.200 g/mol
• XLogP3: 0.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 188.014 Da
• Monoisotopic Mass: 188.014 Da
• Topological Polar Surface Area: 72.000 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 220.000
• 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: 1