(2E)-3-{4-methoxy-3-[(propan-2-yl)sulfamoyl]phenyl}prop-2-enoic acid

• ChemBase ID: 239218
• Molecular Formular: C13H17NO5S
• Molecular Mass: 299.34278
• Monoisotopic Mass: 299.08274365
• SMILES: S(=O)(=O)(c1c(ccc(c1)/C=C/C(=O)O)OC)NC(C)C
• Canonical SMILES: COc1ccc(cc1S(=O)(=O)NC(C)C)/C=C/C(=O)O
• InChI: InChI=1S/C13H17NO5S/c1-9(2)14-20(17,18)12-8-10(5-7-13(15)16)4-6-11(12)19-3/h4-9,14H,1-3H3,(H,15,16)/b7-5+
• InChIKey: CKQVXJBNKZGLEF-FNORWQNLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-{4-methoxy-3-[(propan-2-yl)sulfamoyl]phenyl}prop-2-enoic acid
• IUPAC Traditional name: (2E)-3-[3-(isopropylsulfamoyl)-4-methoxyphenyl]prop-2-enoic acid
• Synonyms: (2E)-3-{3-[(isopropylamino)sulfonyl]-4-methoxyphenyl}acrylic acid

Database IDs

• MDL Number: MFCD06355941
• PubChem SID: 164295128
• PubChem CID: 2492673

CALCULATED PROPERTIES

• Acid pKa: 3.188571
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.70654863
• LogD (pH = 7.4): -1.8684734
• Log P: 1.5815048
• Molar Refractivity: 75.7451 cm^3
• Polarizability: 29.580923 Å^3
• Polar Surface Area: 92.7 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 202 - 204°C
• Hydrophobicity(logP): 1.654

Product Information

• Purity: 95%