2-chloro-5-(diethylsulfamoyl)benzoic acid

• ChemBase ID: 228457
• Molecular Formular: C11H14ClNO4S
• Molecular Mass: 291.75116
• Monoisotopic Mass: 291.03320661
• SMILES: S(=O)(=O)(c1cc(C(=O)O)c(cc1)Cl)N(CC)CC
• Canonical SMILES: CCN(S(=O)(=O)c1ccc(c(c1)C(=O)O)Cl)CC
• InChI: InChI=1S/C11H14ClNO4S/c1-3-13(4-2)18(16,17)8-5-6-10(12)9(7-8)11(14)15/h5-7H,3-4H2,1-2H3,(H,14,15)
• InChIKey: IWLIXVSPGIDTAZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-5-(diethylsulfamoyl)benzoic acid
• IUPAC Traditional name: 2-chloro-5-(diethylsulfamoyl)benzoic acid
• Synonyms: 2-Chloro-5-diethylsulfamoyl-benzoic acid

Database IDs

• CAS Number: 62310-17-2
• MDL Number: MFCD00625734
• PubChem SID: 164284367
• PubChem CID: 767895

CALCULATED PROPERTIES

• Acid pKa: 2.7409005
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.6899157
• LogD (pH = 7.4): -1.4965222
• Log P: 2.0018723
• Molar Refractivity: 69.5675 cm^3
• Polarizability: 27.31897 Å^3
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 122 - 124°C
• Hydrophobicity(logP): 2.46

Product Information

• Purity: 95%