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

• ChemBase ID: 252150
• Molecular Formular: C10H11NO4S
• Molecular Mass: 241.26364
• Monoisotopic Mass: 241.04087884
• SMILES: S(=O)(=O)(c1ccc(/C=C/C(=O)O)cc1)NC
• Canonical SMILES: CNS(=O)(=O)c1ccc(cc1)/C=C/C(=O)O
• InChI: InChI=1S/C10H11NO4S/c1-11-16(14,15)9-5-2-8(3-6-9)4-7-10(12)13/h2-7,11H,1H3,(H,12,13)/b7-4+
• InChIKey: WEYOEFGCURUXDM-QPJJXVBHSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08239603
• PubChem SID: 164308060
• PubChem CID: 9167238

CALCULATED PROPERTIES

• Acid pKa: 3.1899931
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.3209008
• LogD (pH = 7.4): -2.48193
• Log P: 0.9657931
• Molar Refractivity: 60.1145 cm^3
• Polarizability: 23.373945 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 259 - 261°C
• Hydrophobicity(logP): 1.018

Product Information

• Purity: 95%