2,4-dichloro-5-[(pentan-2-yl)sulfamoyl]benzoic acid

• ChemBase ID: 234495
• Molecular Formular: C12H15Cl2NO4S
• Molecular Mass: 340.2228
• Monoisotopic Mass: 339.00988433
• SMILES: S(=O)(=O)(c1cc(c(cc1Cl)Cl)C(=O)O)NC(CCC)C
• Canonical SMILES: CCCC(NS(=O)(=O)c1cc(C(=O)O)c(cc1Cl)Cl)C
• InChI: InChI=1S/C12H15Cl2NO4S/c1-3-4-7(2)15-20(18,19)11-5-8(12(16)17)9(13)6-10(11)14/h5-7,15H,3-4H2,1-2H3,(H,16,17)
• InChIKey: SZYQKZSPWPXWMK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-dichloro-5-[(pentan-2-yl)sulfamoyl]benzoic acid
• IUPAC Traditional name: 2,4-dichloro-5-[(pentan-2-yl)sulfamoyl]benzoic acid
• Synonyms: 2,4-dichloro-5-{[(1-methylbutyl)amino]sulfonyl}benzoic acid

Database IDs

• MDL Number: MFCD05263644
• PubChem SID: 164290405
• PubChem CID: 5200025

CALCULATED PROPERTIES

• Acid pKa: 2.7996101
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.76756334
• LogD (pH = 7.4): -0.110964015
• Log P: 3.4090989
• Molar Refractivity: 78.2708 cm^3
• Polarizability: 31.126604 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.711

Product Information

• Purity: 95%