2,4-dichloro-5-{[(2-methoxyphenyl)methyl]sulfamoyl}benzoic acid

• ChemBase ID: 228749
• Molecular Formular: C15H13Cl2NO5S
• Molecular Mass: 390.23842
• Monoisotopic Mass: 388.98914888
• SMILES: S(=O)(=O)(c1cc(c(cc1Cl)Cl)C(=O)O)NCc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1CNS(=O)(=O)c1cc(C(=O)O)c(cc1Cl)Cl
• InChI: InChI=1S/C15H13Cl2NO5S/c1-23-13-5-3-2-4-9(13)8-18-24(21,22)14-6-10(15(19)20)11(16)7-12(14)17/h2-7,18H,8H2,1H3,(H,19,20)
• InChIKey: AFTCIYJXQXSRKY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-dichloro-5-{[(2-methoxyphenyl)methyl]sulfamoyl}benzoic acid
• IUPAC Traditional name: 2,4-dichloro-5-{[(2-methoxyphenyl)methyl]sulfamoyl}benzoic acid
• Synonyms: 2,4-Dichloro-5-(2-methoxy-benzylsulfamoyl)-benzoic acid

Database IDs

• MDL Number: MFCD03655872
• PubChem SID: 164284659
• PubChem CID: 2385981

CALCULATED PROPERTIES

• Acid pKa: 2.7995842
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.5938648
• LogD (pH = 7.4): -0.2849487
• Log P: 3.2354267
• Molar Refractivity: 91.0542 cm^3
• Polarizability: 35.859737 Å^3
• Polar Surface Area: 92.7 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 95 - 97°C
• Hydrophobicity(logP): 3.502

Product Information

• Purity: 95%