N-cyclohexyl-4-methylbenzene-1-sulfonamide

• ChemBase ID: 301933
• Molecular Formular: C13H19NO2S
• Molecular Mass: 253.36046
• Monoisotopic Mass: 253.11364985
• SMILES: Cc1ccc(cc1)S(=O)(=O)NC1CCCCC1
• Canonical SMILES: Cc1ccc(cc1)S(=O)(=O)NC1CCCCC1
• InChI: InChI=1S/C13H19NO2S/c1-11-7-9-13(10-8-11)17(15,16)14-12-5-3-2-4-6-12/h7-10,12,14H,2-6H2,1H3
• InChIKey: DKYVVNLWACXMDW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclohexyl-4-methylbenzene-1-sulfonamide
• IUPAC Traditional name: N-cyclohexyl-4-methylbenzenesulfonamide
• Synonyms: N-p-Toluenesulfonylcyclohexylamine; N-Cyclohexyl-p-toluenesulfonamide; N-环己基对甲苯磺酰胺

Database IDs

• CAS Number: 80-30-8
• EC Number: 201-268-3
• MDL Number: MFCD00014285
• Beilstein Number: 2698317

CALCULATED PROPERTIES

• Acid pKa: 10.393785
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.1156397
• LogD (pH = 7.4): 3.1152544
• Log P: 3.1156445
• Molar Refractivity: 69.168 cm^3
• Polarizability: 27.682932 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 85-89°C
• Boiling Point: 350°C

Safety Information

• RTECS: XT5617000
• TSCA Listed: 是

Product Information

• Purity: 98+%