(2E)-3-{4-[(2-chlorophenyl)sulfamoyl]phenyl}prop-2-enoic acid

• ChemBase ID: 228689
• Molecular Formular: C15H12ClNO4S
• Molecular Mass: 337.77808
• Monoisotopic Mass: 337.01755655
• SMILES: S(=O)(=O)(Nc1c(Cl)cccc1)c1ccc(/C=C/C(=O)O)cc1
• Canonical SMILES: OC(=O)/C=C/c1ccc(cc1)S(=O)(=O)Nc1ccccc1Cl
• InChI: InChI=1S/C15H12ClNO4S/c16-13-3-1-2-4-14(13)17-22(20,21)12-8-5-11(6-9-12)7-10-15(18)19/h1-10,17H,(H,18,19)/b10-7+
• InChIKey: ILWWQTZKJOPNQC-JXMROGBWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-{4-[(2-chlorophenyl)sulfamoyl]phenyl}prop-2-enoic acid
• IUPAC Traditional name: (2E)-3-{4-[(2-chlorophenyl)sulfamoyl]phenyl}prop-2-enoic acid
• Synonyms: 3-[4-(2-Chloro-phenylsulfamoyl)-phenyl]-acrylic acid

Database IDs

• MDL Number: MFCD03152770
• PubChem SID: 164284599
• PubChem CID: 2345506

CALCULATED PROPERTIES

• Acid pKa: 3.1334271
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.8880884
• LogD (pH = 7.4): -0.23945983
• Log P: 3.2277963
• Molar Refractivity: 84.6969 cm^3
• Polarizability: 32.984367 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 222 - 224°C
• Hydrophobicity(logP): 3.026

Product Information

• Purity: 95%