5-tert-butyl-2-methylbenzene-1-sulfonamide

• ChemBase ID: 229065
• Molecular Formular: C11H17NO2S
• Molecular Mass: 227.32318
• Monoisotopic Mass: 227.09799979
• SMILES: S(=O)(=O)(c1cc(C(C)(C)C)ccc1C)N
• Canonical SMILES: Cc1ccc(cc1S(=O)(=O)N)C(C)(C)C
• InChI: InChI=1S/C11H17NO2S/c1-8-5-6-9(11(2,3)4)7-10(8)15(12,13)14/h5-7H,1-4H3,(H2,12,13,14)
• InChIKey: GDAZNHHHMOTQGK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-tert-butyl-2-methylbenzene-1-sulfonamide
• IUPAC Traditional name: 5-tert-butyl-2-methylbenzenesulfonamide
• Synonyms: 5-tert-Butyl-2-methyl-benzenesulfonamide

Database IDs

• CAS Number: 7155-00-2
• MDL Number: MFCD03150790
• PubChem SID: 164284975
• PubChem CID: 245582

CALCULATED PROPERTIES

• Acid pKa: 10.443716
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.63775
• LogD (pH = 7.4): 2.6374066
• Log P: 2.6377542
• Molar Refractivity: 61.923 cm^3
• Polarizability: 24.651566 Å^3
• Polar Surface Area: 60.16 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 138 - 140°C
• Hydrophobicity(logP): 2.63

Product Information

• Purity: 95%