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

• ChemBase ID: 228679
• Molecular Formular: C14H13NO5S
• Molecular Mass: 307.32172
• Monoisotopic Mass: 307.05144352
• SMILES: S(=O)(=O)(NCc1occc1)c1ccc(/C=C/C(=O)O)cc1
• Canonical SMILES: OC(=O)/C=C/c1ccc(cc1)S(=O)(=O)NCc1ccco1
• InChI: InChI=1S/C14H13NO5S/c16-14(17)8-5-11-3-6-13(7-4-11)21(18,19)15-10-12-2-1-9-20-12/h1-9,15H,10H2,(H,16,17)/b8-5+
• InChIKey: VIBKQPVIIPWFQU-VMPITWQZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-{4-[(furan-2-ylmethyl)sulfamoyl]phenyl}prop-2-enoic acid
• IUPAC Traditional name: (2E)-3-{4-[(furan-2-ylmethyl)sulfamoyl]phenyl}prop-2-enoic acid
• Synonyms: 3-{4-[(Furan-2-ylmethyl)-sulfamoyl]-phenyl}-acrylic acid

Database IDs

• MDL Number: MFCD01455534
• PubChem SID: 164284589
• PubChem CID: 779298

CALCULATED PROPERTIES

• Acid pKa: 3.1892009
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.5369251
• LogD (pH = 7.4): -1.6973869
• Log P: 1.7505128
• Molar Refractivity: 77.118 cm^3
• Polarizability: 29.840776 Å^3
• Polar Surface Area: 96.61 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 213 - 215°C
• Hydrophobicity(logP): 1.962

Product Information

• Purity: 95%