2-hydroxy-5-[(2-methoxyphenyl)sulfamoyl]benzoic acid

• ChemBase ID: 228477
• Molecular Formular: C14H13NO6S
• Molecular Mass: 323.32112
• Monoisotopic Mass: 323.04635814
• SMILES: S(=O)(=O)(Nc1c(OC)cccc1)c1cc(C(=O)O)c(cc1)O
• Canonical SMILES: COc1ccccc1NS(=O)(=O)c1ccc(c(c1)C(=O)O)O
• InChI: InChI=1S/C14H13NO6S/c1-21-13-5-3-2-4-11(13)15-22(19,20)9-6-7-12(16)10(8-9)14(17)18/h2-8,15-16H,1H3,(H,17,18)
• InChIKey: HPDWZCQLNRBHLK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydroxy-5-[(2-methoxyphenyl)sulfamoyl]benzoic acid
• IUPAC Traditional name: 2-hydroxy-5-[(2-methoxyphenyl)sulfamoyl]benzoic acid
• Synonyms: 2-Hydroxy-5-(2-methoxy-phenylsulfamoyl)-benzoic acid

Database IDs

• MDL Number: MFCD02708229
• PubChem SID: 164284387
• PubChem CID: 3732002

CALCULATED PROPERTIES

• Acid pKa: 2.434684
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -0.6363205
• LogD (pH = 7.4): -1.5106905
• Log P: 2.3072574
• Molar Refractivity: 78.5905 cm^3
• Polarizability: 30.752298 Å^3
• Polar Surface Area: 112.93 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 172 - 174°C
• Hydrophobicity(logP): 3.036

Product Information

• Purity: 95%