2-amino-5-[(4-methoxyphenyl)sulfamoyl]benzoic acid

• ChemBase ID: 228709
• Molecular Formular: C14H14N2O5S
• Molecular Mass: 322.33636
• Monoisotopic Mass: 322.06234256
• SMILES: S(=O)(=O)(c1cc(C(=O)O)c(cc1)N)Nc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)NS(=O)(=O)c1ccc(c(c1)C(=O)O)N
• InChI: InChI=1S/C14H14N2O5S/c1-21-10-4-2-9(3-5-10)16-22(19,20)11-6-7-13(15)12(8-11)14(17)18/h2-8,16H,15H2,1H3,(H,17,18)
• InChIKey: KDCLEXOJWZLARV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-5-[(4-methoxyphenyl)sulfamoyl]benzoic acid
• IUPAC Traditional name: 2-amino-5-[(4-methoxyphenyl)sulfamoyl]benzoic acid
• Synonyms: 2-Amino-5-(4-methoxy-phenylsulfamoyl)-benzoic acid

Database IDs

• MDL Number: MFCD03480280
• PubChem SID: 164284619
• PubChem CID: 2357265

CALCULATED PROPERTIES

• Acid pKa: 4.3496723
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 0.59789836
• LogD (pH = 7.4): -1.1670402
• Log P: 1.7818968
• Molar Refractivity: 81.31 cm^3
• Polarizability: 31.25619 Å^3
• Polar Surface Area: 118.72 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.053

Product Information

• Purity: 95%