(2E)-3-(4-methoxy-3-sulfamoylphenyl)prop-2-enoic acid

• ChemBase ID: 257591
• Molecular Formular: C10H11NO5S
• Molecular Mass: 257.26304
• Monoisotopic Mass: 257.03579346
• SMILES: S(=O)(=O)(c1c(ccc(c1)/C=C/C(=O)O)OC)N
• Canonical SMILES: COc1ccc(cc1S(=O)(=O)N)/C=C/C(=O)O
• InChI: InChI=1S/C10H11NO5S/c1-16-8-4-2-7(3-5-10(12)13)6-9(8)17(11,14)15/h2-6H,1H3,(H,12,13)(H2,11,14,15)/b5-3+
• InChIKey: FCBAZVFULZYDEN-HWKANZROSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-(4-methoxy-3-sulfamoylphenyl)prop-2-enoic acid
• IUPAC Traditional name: (2E)-3-(4-methoxy-3-sulfamoylphenyl)prop-2-enoic acid
• Synonyms: (2E)-3-[3-(aminosulfonyl)-4-methoxyphenyl]acrylic acid

Database IDs

• MDL Number: MFCD08445110
• PubChem SID: 164313501
• PubChem CID: 16228530

CALCULATED PROPERTIES

• Acid pKa: 3.18995
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.7023097
• LogD (pH = 7.4): -2.8649666
• Log P: 0.5844458
• Molar Refractivity: 61.681 cm^3
• Polarizability: 24.10468 Å^3
• Polar Surface Area: 106.69 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 257 - 259°C
• Hydrophobicity(logP): 0.166

Product Information

• Purity: 95%