(2E)-3-(4-methanesulfonamidophenyl)prop-2-enoic acid

• ChemBase ID: 253500
• Molecular Formular: C10H11NO4S
• Molecular Mass: 241.26364
• Monoisotopic Mass: 241.04087884
• SMILES: S(=O)(=O)(Nc1ccc(/C=C/C(=O)O)cc1)C
• Canonical SMILES: OC(=O)/C=C/c1ccc(cc1)NS(=O)(=O)C
• InChI: InChI=1S/C10H11NO4S/c1-16(14,15)11-9-5-2-8(3-6-9)4-7-10(12)13/h2-7,11H,1H3,(H,12,13)/b7-4+
• InChIKey: LRRWVFGCWMMXGR-QPJJXVBHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-(4-methanesulfonamidophenyl)prop-2-enoic acid
• IUPAC Traditional name: (2E)-3-(4-methanesulfonamidophenyl)prop-2-enoic acid
• Synonyms: 3-{4-[(methylsulfonyl)amino]phenyl}acrylic acid

Database IDs

• MDL Number: MFCD01204581
• PubChem SID: 164309410
• PubChem CID: 10824018

CALCULATED PROPERTIES

• Acid pKa: 3.5170822
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.4660333
• LogD (pH = 7.4): -2.8620508
• Log P: 0.5092254
• Molar Refractivity: 59.7431 cm^3
• Polarizability: 23.403662 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.048

Product Information

• Purity: 95%