3-[(2-carboxyphenyl)sulfamoyl]-4-chlorobenzoic acid

• ChemBase ID: 228773
• Molecular Formular: C14H10ClNO6S
• Molecular Mass: 355.7503
• Monoisotopic Mass: 354.99173573
• SMILES: S(=O)(=O)(c1cc(C(=O)O)ccc1Cl)Nc1c(C(=O)O)cccc1
• Canonical SMILES: OC(=O)c1ccc(c(c1)S(=O)(=O)Nc1ccccc1C(=O)O)Cl
• InChI: InChI=1S/C14H10ClNO6S/c15-10-6-5-8(13(17)18)7-12(10)23(21,22)16-11-4-2-1-3-9(11)14(19)20/h1-7,16H,(H,17,18)(H,19,20)
• InChIKey: MPCKNMJFCAXLMU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(2-carboxyphenyl)sulfamoyl]-4-chlorobenzoic acid
• IUPAC Traditional name: 3-[(2-carboxyphenyl)sulfamoyl]-4-chlorobenzoic acid
• Synonyms: 3-(2-Carboxy-phenylsulfamoyl)-4-chloro-benzoic acid

Database IDs

• MDL Number: MFCD02704403
• PubChem SID: 164284683
• PubChem CID: 2317300

CALCULATED PROPERTIES

• Acid pKa: 3.5948799
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -0.8116877
• LogD (pH = 7.4): -4.257993
• Log P: 2.3801217
• Molar Refractivity: 82.2074 cm^3
• Polarizability: 31.96049 Å^3
• Polar Surface Area: 120.77 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.721

Product Information

• Purity: 95%