3-[(2-methoxyphenyl)sulfamoyl]benzoic acid

• ChemBase ID: 228427
• Molecular Formular: C14H13NO5S
• Molecular Mass: 307.32172
• Monoisotopic Mass: 307.05144352
• SMILES: S(=O)(=O)(Nc1c(OC)cccc1)c1cc(C(=O)O)ccc1
• Canonical SMILES: COc1ccccc1NS(=O)(=O)c1cccc(c1)C(=O)O
• InChI: InChI=1S/C14H13NO5S/c1-20-13-8-3-2-7-12(13)15-21(18,19)11-6-4-5-10(9-11)14(16)17/h2-9,15H,1H3,(H,16,17)
• InChIKey: OLDHEBKKRMIQFO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(2-methoxyphenyl)sulfamoyl]benzoic acid
• IUPAC Traditional name: 3-[(2-methoxyphenyl)sulfamoyl]benzoic acid
• Synonyms: 3-(2-Methoxy-phenylsulfamoyl)-benzoic acid

Database IDs

• MDL Number: MFCD00658189
• PubChem SID: 164284337
• PubChem CID: 766539

CALCULATED PROPERTIES

• Acid pKa: 3.7433488
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.19442292
• LogD (pH = 7.4): -1.7141235
• Log P: 1.9608227
• Molar Refractivity: 76.6096 cm^3
• Polarizability: 30.095606 Å^3
• Polar Surface Area: 92.7 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 156 - 158°C
• Hydrophobicity(logP): 2.752

Product Information

• Purity: 95%