3-[(2,5-dichlorophenyl)sulfamoyl]-4-methoxybenzoic acid

• ChemBase ID: 230805
• Molecular Formular: C14H11Cl2NO5S
• Molecular Mass: 376.21184
• Monoisotopic Mass: 374.97349882
• SMILES: S(=O)(=O)(c1cc(C(=O)O)ccc1OC)Nc1cc(ccc1Cl)Cl
• Canonical SMILES: COc1ccc(cc1S(=O)(=O)Nc1cc(Cl)ccc1Cl)C(=O)O
• InChI: InChI=1S/C14H11Cl2NO5S/c1-22-12-5-2-8(14(18)19)6-13(12)23(20,21)17-11-7-9(15)3-4-10(11)16/h2-7,17H,1H3,(H,18,19)
• InChIKey: NERHKLGIDJNXFW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(2,5-dichlorophenyl)sulfamoyl]-4-methoxybenzoic acid
• IUPAC Traditional name: 3-[(2,5-dichlorophenyl)sulfamoyl]-4-methoxybenzoic acid
• Synonyms: 3-(2,5-Dichloro-phenylsulfamoyl)-4-methoxy-benzoic acid

Database IDs

• MDL Number: MFCD03949040
• PubChem SID: 164286715
• PubChem CID: 2341180

CALCULATED PROPERTIES

• Acid pKa: 4.055995
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.7123401
• LogD (pH = 7.4): -0.016298115
• Log P: 3.1689122
• Molar Refractivity: 86.2192 cm^3
• Polarizability: 33.981636 Å^3
• Polar Surface Area: 92.7 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.309

Product Information

• Purity: 95%