(2E)-3-{3-[(furan-2-ylmethyl)sulfamoyl]-4,5-dimethoxyphenyl}prop-2-enoic acid

• ChemBase ID: 228666
• Molecular Formular: C16H17NO7S
• Molecular Mass: 367.37368
• Monoisotopic Mass: 367.07257289
• SMILES: S(=O)(=O)(c1c(c(cc(c1)/C=C/C(=O)O)OC)OC)NCc1occc1
• Canonical SMILES: COc1c(OC)cc(cc1S(=O)(=O)NCc1ccco1)/C=C/C(=O)O
• InChI: InChI=1S/C16H17NO7S/c1-22-13-8-11(5-6-15(18)19)9-14(16(13)23-2)25(20,21)17-10-12-4-3-7-24-12/h3-9,17H,10H2,1-2H3,(H,18,19)/b6-5+
• InChIKey: KLWXLUYRMUFBQR-AATRIKPKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-{3-[(furan-2-ylmethyl)sulfamoyl]-4,5-dimethoxyphenyl}prop-2-enoic acid
• IUPAC Traditional name: (2E)-3-{3-[(furan-2-ylmethyl)sulfamoyl]-4,5-dimethoxyphenyl}prop-2-enoic acid
• Synonyms: 3-{3-[(Furan-2-ylmethyl)-sulfamoyl]-4,5-dimethoxy-phenyl}-acrylic acid

Database IDs

• MDL Number: MFCD02658778
• PubChem SID: 164284576
• PubChem CID: 1158072

CALCULATED PROPERTIES

• Acid pKa: 3.110975
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.9253276
• LogD (pH = 7.4): -2.028469
• Log P: 1.4351703
• Molar Refractivity: 90.0444 cm^3
• Polarizability: 34.94796 Å^3
• Polar Surface Area: 115.07 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.463

Product Information

• Purity: 95%