4-(ethanesulfonyl)benzoic acid

• ChemBase ID: 265482
• Molecular Formular: C9H10O4S
• Molecular Mass: 214.2383
• Monoisotopic Mass: 214.0299798
• SMILES: S(=O)(=O)(c1ccc(C(=O)O)cc1)CC
• Canonical SMILES: CCS(=O)(=O)c1ccc(cc1)C(=O)O
• InChI: InChI=1S/C9H10O4S/c1-2-14(12,13)8-5-3-7(4-6-8)9(10)11/h3-6H,2H2,1H3,(H,10,11)
• InChIKey: IOMGTNZQTBFAHK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(ethanesulfonyl)benzoic acid
• IUPAC Traditional name: 4-(ethanesulfonyl)benzoic acid
• Synonyms: 4-(ethanesulfonyl)benzoic acid

Database IDs

• MDL Number: MFCD09931970
• PubChem SID: 164321392
• PubChem CID: 179367

CALCULATED PROPERTIES

• Acid pKa: 3.5458586
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.96741104
• LogD (pH = 7.4): -2.3810418
• Log P: 0.9801344
• Molar Refractivity: 51.9834 cm^3
• Polarizability: 20.544252 Å^3
• Polar Surface Area: 71.44 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 216 - 218°C
• Hydrophobicity(logP): 1.162

Product Information

• Purity: 95%