3-[3-(4-methylbenzenesulfonamido)phenyl]prop-2-enoic acid

• ChemBase ID: 85177
• Molecular Formular: C16H15NO4S
• Molecular Mass: 317.3596
• Monoisotopic Mass: 317.07217897
• SMILES: S(=O)(=O)(c1ccc(cc1)C)Nc1cccc(c1)/C=C/C(=O)O
• Canonical SMILES: OC(=O)/C=C/c1cccc(c1)NS(=O)(=O)c1ccc(cc1)C
• InChI: InChI=1S/C16H15NO4S/c1-12-5-8-15(9-6-12)22(20,21)17-14-4-2-3-13(11-14)7-10-16(18)19/h2-11,17H,1H3,(H,18,19)
• InChIKey: LCJDCYZTRRIDBL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3-(4-methylbenzenesulfonamido)phenyl]prop-2-enoic acid
• IUPAC Traditional name: 3-[3-(4-methylbenzenesulfonamido)phenyl]prop-2-enoic acid
• Synonyms: 3-(3-{[(4-methylphenyl)sulphonyl]amino}phenyl)acrylic acid

Database IDs

• MDL Number: MFCD00404702
• PubChem SID: 162072293
• PubChem CID: 737087

CALCULATED PROPERTIES

• Acid pKa: 3.5364492
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.1793478
• LogD (pH = 7.4): -0.3132661
• Log P: 3.137173
• Molar Refractivity: 84.9333 cm^3
• Polarizability: 32.829487 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true