5-(tert-butylsulfamoyl)-2-chlorobenzoic acid

• ChemBase ID: 235869
• Molecular Formular: C11H14ClNO4S
• Molecular Mass: 291.75116
• Monoisotopic Mass: 291.03320661
• SMILES: S(=O)(=O)(c1cc(C(=O)O)c(cc1)Cl)NC(C)(C)C
• Canonical SMILES: OC(=O)c1cc(ccc1Cl)S(=O)(=O)NC(C)(C)C
• InChI: InChI=1S/C11H14ClNO4S/c1-11(2,3)13-18(16,17)7-4-5-9(12)8(6-7)10(14)15/h4-6,13H,1-3H3,(H,14,15)
• InChIKey: OAIIGYWJPJDWMF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(tert-butylsulfamoyl)-2-chlorobenzoic acid
• IUPAC Traditional name: 5-(tert-butylsulfamoyl)-2-chlorobenzoic acid
• Synonyms: 5-(tert-butylsulfamoyl)-2-chlorobenzoic acid

Database IDs

• MDL Number: MFCD11521655
• PubChem SID: 164291779
• PubChem CID: 25755921

CALCULATED PROPERTIES

• Acid pKa: 2.7415903
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.57268417
• LogD (pH = 7.4): -1.3820219
• Log P: 2.1185398
• Molar Refractivity: 68.9792 cm^3
• Polarizability: 27.319054 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 179 - 181°C
• Hydrophobicity(logP): 2.598

Product Information

• Purity: 95%