2,4-dichloro-5-(cyclopropylsulfamoyl)benzoic acid

• ChemBase ID: 241602
• Molecular Formular: C10H9Cl2NO4S
• Molecular Mass: 310.15376
• Monoisotopic Mass: 308.96293413
• SMILES: S(=O)(=O)(c1cc(c(cc1Cl)Cl)C(=O)O)NC1CC1
• Canonical SMILES: OC(=O)c1cc(c(cc1Cl)Cl)S(=O)(=O)NC1CC1
• InChI: InChI=1S/C10H9Cl2NO4S/c11-7-4-8(12)9(3-6(7)10(14)15)18(16,17)13-5-1-2-5/h3-5,13H,1-2H2,(H,14,15)
• InChIKey: VMUPPLUBIZMXOI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-dichloro-5-(cyclopropylsulfamoyl)benzoic acid
• IUPAC Traditional name: 2,4-dichloro-5-(cyclopropylsulfamoyl)benzoic acid
• Synonyms: 2,4-dichloro-5-[(cyclopropylamino)sulfonyl]benzoic acid

Database IDs

• CAS Number: 31914-94-0
• MDL Number: MFCD06366660
• PubChem SID: 164297512
• PubChem CID: 2577227

CALCULATED PROPERTIES

• Acid pKa: 2.799606
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.50735027
• LogD (pH = 7.4): -1.3859241
• Log P: 2.1341894
• Molar Refractivity: 67.1896 cm^3
• Polarizability: 26.799301 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.169

Product Information

• Purity: 95%