5-[(4-butylphenyl)sulfamoyl]-2,4-dichlorobenzoic acid

• ChemBase ID: 228601
• Molecular Formular: C17H17Cl2NO4S
• Molecular Mass: 402.29218
• Monoisotopic Mass: 401.02553439
• SMILES: S(=O)(=O)(c1cc(c(cc1Cl)Cl)C(=O)O)Nc1ccc(cc1)CCCC
• Canonical SMILES: CCCCc1ccc(cc1)NS(=O)(=O)c1cc(C(=O)O)c(cc1Cl)Cl
• InChI: InChI=1S/C17H17Cl2NO4S/c1-2-3-4-11-5-7-12(8-6-11)20-25(23,24)16-9-13(17(21)22)14(18)10-15(16)19/h5-10,20H,2-4H2,1H3,(H,21,22)
• InChIKey: DQRIQAPZQQHYBE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(4-butylphenyl)sulfamoyl]-2,4-dichlorobenzoic acid
• IUPAC Traditional name: 5-[(4-butylphenyl)sulfamoyl]-2,4-dichlorobenzoic acid
• Synonyms: 5-(4-Butyl-phenylsulfamoyl)-2,4-dichloro-benzoic acid

Database IDs

• MDL Number: MFCD02720456
• PubChem SID: 164284511
• PubChem CID: 2369502

CALCULATED PROPERTIES

• Acid pKa: 2.7982805
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.5251863
• LogD (pH = 7.4): 1.3747625
• Log P: 5.173711
• Molar Refractivity: 98.6002 cm^3
• Polarizability: 38.703323 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Hydrophobicity(logP): 5.56

Product Information

• Purity: 95%