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

• ChemBase ID: 257696
• Molecular Formular: C12H13NO4S
• Molecular Mass: 267.30092
• Monoisotopic Mass: 267.0565289
• SMILES: S(=O)(=O)(NC1CC1)c1ccc(/C=C/C(=O)O)cc1
• Canonical SMILES: OC(=O)/C=C/c1ccc(cc1)S(=O)(=O)NC1CC1
• InChI: InChI=1S/C12H13NO4S/c14-12(15)8-3-9-1-6-11(7-2-9)18(16,17)13-10-4-5-10/h1-3,6-8,10,13H,4-5H2,(H,14,15)/b8-3+
• InChIKey: WRXBQSUWJQVHPY-FPYGCLRLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-[4-(cyclopropylsulfamoyl)phenyl]prop-2-enoic acid
• IUPAC Traditional name: (2E)-3-[4-(cyclopropylsulfamoyl)phenyl]prop-2-enoic acid
• Synonyms: (2E)-3-{4-[(cyclopropylamino)sulfonyl]phenyl}acrylic acid

Database IDs

• MDL Number: MFCD09041940
• PubChem SID: 164313606
• PubChem CID: 16768344

CALCULATED PROPERTIES

• Acid pKa: 3.1894395
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.85585606
• LogD (pH = 7.4): -2.016487
• Log P: 1.4313576
• Molar Refractivity: 67.3257 cm^3
• Polarizability: 26.318544 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 263 - 265°C
• Hydrophobicity(logP): 1.372

Product Information

• Purity: 95%