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

• ChemBase ID: 228673
• Molecular Formular: C16H15NO5S
• Molecular Mass: 333.359
• Monoisotopic Mass: 333.06709359
• SMILES: S(=O)(=O)(Nc1c(OC)cccc1)c1ccc(/C=C/C(=O)O)cc1
• Canonical SMILES: COc1ccccc1NS(=O)(=O)c1ccc(cc1)/C=C/C(=O)O
• InChI: InChI=1S/C16H15NO5S/c1-22-15-5-3-2-4-14(15)17-23(20,21)13-9-6-12(7-10-13)8-11-16(18)19/h2-11,17H,1H3,(H,18,19)/b11-8+
• InChIKey: XLXCOAADYIKOKK-DHZHZOJOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-{4-[(2-methoxyphenyl)sulfamoyl]phenyl}prop-2-enoic acid
• IUPAC Traditional name: (2E)-3-{4-[(2-methoxyphenyl)sulfamoyl]phenyl}prop-2-enoic acid
• Synonyms: 3-[4-(2-Methoxy-phenylsulfamoyl)-phenyl]-acrylic acid

Database IDs

• MDL Number: MFCD03152755
• PubChem SID: 164284583
• PubChem CID: 2345496

CALCULATED PROPERTIES

• Acid pKa: 3.1398368
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.12328614
• LogD (pH = 7.4): -1.3708105
• Log P: 2.4660802
• Molar Refractivity: 86.3553 cm^3
• Polarizability: 33.60763 Å^3
• Polar Surface Area: 92.7 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.715

Product Information

• Purity: 95%