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

• ChemBase ID: 239232
• Molecular Formular: C11H13NO5S
• Molecular Mass: 271.28962
• Monoisotopic Mass: 271.05144352
• SMILES: S(=O)(=O)(c1c(ccc(c1)/C=C/C(=O)O)OC)NC
• Canonical SMILES: COc1ccc(cc1S(=O)(=O)NC)/C=C/C(=O)O
• InChI: InChI=1S/C11H13NO5S/c1-12-18(15,16)10-7-8(4-6-11(13)14)3-5-9(10)17-2/h3-7,12H,1-2H3,(H,13,14)/b6-4+
• InChIKey: YSFRYNKVRNUFKR-GQCTYLIASA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06355940
• PubChem SID: 164295142
• PubChem CID: 2492664

CALCULATED PROPERTIES

• Acid pKa: 3.307789
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.3673695
• LogD (pH = 7.4): -2.6187568
• Log P: 0.8081218
• Molar Refractivity: 66.5777 cm^3
• Polarizability: 25.92758 Å^3
• Polar Surface Area: 92.7 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 238 - 240°C
• Hydrophobicity(logP): 0.816

Product Information

• Purity: 95%