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

• ChemBase ID: 237315
• Molecular Formular: C12H17NO4S
• Molecular Mass: 271.33268
• Monoisotopic Mass: 271.08782903
• SMILES: S(=O)(=O)(c1cc(C(=O)O)c(cc1)C)NC(C)(C)C
• Canonical SMILES: OC(=O)c1cc(ccc1C)S(=O)(=O)NC(C)(C)C
• InChI: InChI=1S/C12H17NO4S/c1-8-5-6-9(7-10(8)11(14)15)18(16,17)13-12(2,3)4/h5-7,13H,1-4H3,(H,14,15)
• InChIKey: IIROBGLFXFAJHS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(tert-butylsulfamoyl)-2-methylbenzoic acid
• IUPAC Traditional name: 5-(tert-butylsulfamoyl)-2-methylbenzoic acid
• Synonyms: 5-[(tert-butylamino)sulfonyl]-2-methylbenzoic acid

Database IDs

• MDL Number: MFCD06348998
• PubChem SID: 164293225
• PubChem CID: 2119857

CALCULATED PROPERTIES

• Acid pKa: 3.6262836
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.15791635
• LogD (pH = 7.4): -1.3061396
• Log P: 2.0279167
• Molar Refractivity: 69.2156 cm^3
• Polarizability: 27.1123 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 180 - 182°C
• Hydrophobicity(logP): 2.568

Product Information

• Purity: 95%