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

• ChemBase ID: 252215
• Molecular Formular: C9H9NO4S
• Molecular Mass: 227.23706
• Monoisotopic Mass: 227.02522877
• SMILES: S(=O)(=O)(c1ccc(/C=C/C(=O)O)cc1)N
• Canonical SMILES: OC(=O)/C=C/c1ccc(cc1)S(=O)(=O)N
• InChI: InChI=1S/C9H9NO4S/c10-15(13,14)8-4-1-7(2-5-8)3-6-9(11)12/h1-6H,(H,11,12)(H2,10,13,14)/b6-3+
• InChIKey: HEDUHTUYJZYWOJ-ZZXKWVIFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-(4-sulfamoylphenyl)prop-2-enoic acid
• IUPAC Traditional name: (2E)-3-(4-sulfamoylphenyl)prop-2-enoic acid
• Synonyms: (2E)-3-[4-(aminosulfonyl)phenyl]acrylic acid

Database IDs

• CAS Number: 147723-92-0
• MDL Number: MFCD00181532
• PubChem SID: 164308125
• PubChem CID: 9504126

CALCULATED PROPERTIES

• Acid pKa: 3.2640162
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.4748363
• LogD (pH = 7.4): -2.6918473
• Log P: 0.74211705
• Molar Refractivity: 55.2178 cm^3
• Polarizability: 21.548237 Å^3
• Polar Surface Area: 97.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 274 - 276°C
• Hydrophobicity(logP): 0.402

Product Information

• Purity: 95%