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

• ChemBase ID: 228764
• Molecular Formular: C11H13Cl2NO4S
• Molecular Mass: 326.19622
• Monoisotopic Mass: 324.99423426
• SMILES: S(=O)(=O)(c1cc(c(cc1Cl)Cl)C(=O)O)NCC(C)C
• Canonical SMILES: CC(CNS(=O)(=O)c1cc(C(=O)O)c(cc1Cl)Cl)C
• InChI: InChI=1S/C11H13Cl2NO4S/c1-6(2)5-14-19(17,18)10-3-7(11(15)16)8(12)4-9(10)13/h3-4,6,14H,5H2,1-2H3,(H,15,16)
• InChIKey: SNZSFWOSJFUAFS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-dichloro-5-[(2-methylpropyl)sulfamoyl]benzoic acid
• IUPAC Traditional name: 2,4-dichloro-5-[(2-methylpropyl)sulfamoyl]benzoic acid
• Synonyms: 2,4-Dichloro-5-isobutylsulfamoyl-benzoic acid

Database IDs

• MDL Number: MFCD02127660
• PubChem SID: 164284674
• PubChem CID: 877955

CALCULATED PROPERTIES

• Acid pKa: 2.7996852
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.27146387
• LogD (pH = 7.4): -0.60664165
• Log P: 2.912928
• Molar Refractivity: 73.7226 cm^3
• Polarizability: 29.309698 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 179 - 181°C
• Hydrophobicity(logP): 3.272

Product Information

• Purity: 95%