4-chloro(2H4)benzene-1-sulfonic acid

• ChemBase ID: 164039
• Molecular Formular: C6H5ClO3S
• Molecular Mass: 192.6201
• Monoisotopic Mass: 191.9647927
• SMILES: c1c(ccc(c1)S(=O)(=O)O)Cl
• Canonical SMILES: Clc1ccc(cc1)S(=O)(=O)O
• InChI: InChI=1S/C6H5ClO3S/c7-5-1-3-6(4-2-5)11(8,9)10/h1-4H,(H,8,9,10)
• InChIKey: RJWBTWIBUIGANW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro(^2H₄)benzene-1-sulfonic acid
• IUPAC Traditional name: 4-chloro(^2H₄)benzenesulfonic acid
• Synonyms: (Benzene-d4)-1-chloro-4-sulfonic Acid; p-Chlorobenzenesulfonic Acid-d4; p-Chlorophenylsulfonic-d4 Acid; 4-Chlorobenzenesulfonic Acid-d4

Database IDs

• PubChem SID: 162258174
• PubChem CID: 46780973

CALCULATED PROPERTIES

• Acid pKa: -2.9399114
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.6182012
• LogD (pH = 7.4): -0.61820155
• Log P: 1.7581972
• Molar Refractivity: 41.4853 cm^3
• Polarizability: 16.926376 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true