4-(4-hydroxybenzenesulfonyl)benzoic acid

• ChemBase ID: 13874
• Molecular Formular: C13H10O5S
• Molecular Mass: 278.2805
• Monoisotopic Mass: 278.02489442
• SMILES: S(=O)(=O)(c1ccc(cc1)C(=O)O)c1ccc(cc1)O
• Canonical SMILES: Oc1ccc(cc1)S(=O)(=O)c1ccc(cc1)C(=O)O
• InChI: InChI=1S/C13H10O5S/c14-10-3-7-12(8-4-10)19(17,18)11-5-1-9(2-6-11)13(15)16/h1-8,14H,(H,15,16)
• InChIKey: MEQHZOVQJQIZLB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-hydroxybenzenesulfonyl)benzoic acid
• IUPAC Traditional name: 4-(4-hydroxybenzenesulfonyl)benzoic acid
• Synonyms: 4-(4-Hydroxy-benzenesulfonyl)-benzoic acid

Database IDs

• MDL Number: MFCD00196146
• PubChem SID: 160977181
• PubChem CID: 789841

CALCULATED PROPERTIES

• Acid pKa: 3.546454
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.3325542
• LogD (pH = 7.4): -1.2477846
• Log P: 2.282098
• Molar Refractivity: 68.8273 cm^3
• Polarizability: 27.359308 Å^3
• Polar Surface Area: 91.67 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false