(2E)-3-(benzenesulfonyl)prop-2-enoic acid

• ChemBase ID: 250364
• Molecular Formular: C9H8O4S
• Molecular Mass: 212.22242
• Monoisotopic Mass: 212.01432974
• SMILES: S(=O)(=O)(/C=C/C(=O)O)c1ccccc1
• Canonical SMILES: OC(=O)/C=C/S(=O)(=O)c1ccccc1
• InChI: InChI=1S/C9H8O4S/c10-9(11)6-7-14(12,13)8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+
• InChIKey: BJFWNTBQQWFCIK-VOTSOKGWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-(benzenesulfonyl)prop-2-enoic acid
• IUPAC Traditional name: (2E)-3-(benzenesulfonyl)prop-2-enoic acid
• Synonyms: (2E)-3-(phenylsulfonyl)acrylic acid

Database IDs

• MDL Number: MFCD04226275
• PubChem SID: 164306274
• PubChem CID: 6989248

CALCULATED PROPERTIES

• Acid pKa: 2.6989868
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.7552546
• LogD (pH = 7.4): -2.5291214
• Log P: 0.9720406
• Molar Refractivity: 50.9138 cm^3
• Polarizability: 20.322498 Å^3
• Polar Surface Area: 71.44 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 190 - 192°C
• Hydrophobicity(logP): 0.49

Product Information

• Purity: 95%