2,6-dichloro-3-[(propan-2-yl)sulfamoyl]benzoic acid

• ChemBase ID: 272009
• Molecular Formular: C10H11Cl2NO4S
• Molecular Mass: 312.16964
• Monoisotopic Mass: 310.9785842
• SMILES: S(=O)(=O)(c1c(c(C(=O)O)c(cc1)Cl)Cl)NC(C)C
• Canonical SMILES: CC(NS(=O)(=O)c1ccc(c(c1Cl)C(=O)O)Cl)C
• InChI: InChI=1S/C10H11Cl2NO4S/c1-5(2)13-18(16,17)7-4-3-6(11)8(9(7)12)10(14)15/h3-5,13H,1-2H3,(H,14,15)
• InChIKey: BCASULWFHPZNBV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-dichloro-3-[(propan-2-yl)sulfamoyl]benzoic acid
• IUPAC Traditional name: 2,6-dichloro-3-(isopropylsulfamoyl)benzoic acid
• Synonyms: 2,6-dichloro-3-[(propan-2-yl)sulfamoyl]benzoic acid

Database IDs

• MDL Number: MFCD11521613
• PubChem SID: 164327919
• PubChem CID: 28104360

CALCULATED PROPERTIES

• Acid pKa: 1.7856008
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.86951846
• LogD (pH = 7.4): -1.1085821
• Log P: 2.4420078
• Molar Refractivity: 69.1458 cm^3
• Polarizability: 27.50909 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 218 - 220°C
• Hydrophobicity(logP): 2.053

Product Information

• Purity: 95%