3-(chlorosulfonyl)-4-hydroxybenzoic acid

• ChemBase ID: 261960
• Molecular Formular: C7H5ClO5S
• Molecular Mass: 236.6296
• Monoisotopic Mass: 235.95462194
• SMILES: S(=O)(=O)(c1cc(C(=O)O)ccc1O)Cl
• Canonical SMILES: OC(=O)c1ccc(c(c1)S(=O)(=O)Cl)O
• InChI: InChI=1S/C7H5ClO5S/c8-14(12,13)6-3-4(7(10)11)1-2-5(6)9/h1-3,9H,(H,10,11)
• InChIKey: UKNHBVJEQDQGIH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(chlorosulfonyl)-4-hydroxybenzoic acid
• IUPAC Traditional name: 3-(chlorosulfonyl)-4-hydroxybenzoic acid
• Synonyms: 3-(chlorosulfonyl)-4-hydroxybenzoic acid

Database IDs

• MDL Number: MFCD09046055
• PubChem SID: 164317870
• PubChem CID: 12694849

CALCULATED PROPERTIES

• Acid pKa: 4.059847
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.46920502
• LogD (pH = 7.4): -1.3566464
• Log P: 1.9235665
• Molar Refractivity: 49.4893 cm^3
• Polarizability: 19.574276 Å^3
• Polar Surface Area: 91.67 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 189 - 191°C
• Hydrophobicity(logP): -0.415

Product Information

• Purity: 95%