tert-butyl N-[(benzenesulfonyl)(cyclohexyl)methyl]carbamate

• ChemBase ID: 140871
• Molecular Formular: C18H27NO4S
• Molecular Mass: 353.47628
• Monoisotopic Mass: 353.16607935
• SMILES: CC(C)(C)OC(=O)NC(C1CCCCC1)S(=O)(=O)c1ccccc1
• Canonical SMILES: O=C(OC(C)(C)C)NC(S(=O)(=O)c1ccccc1)C1CCCCC1
• InChI: InChI=1S/C18H27NO4S/c1-18(2,3)23-17(20)19-16(14-10-6-4-7-11-14)24(21,22)15-12-8-5-9-13-15/h5,8-9,12-14,16H,4,6-7,10-11H2,1-3H3,(H,19,20)
• InChIKey: CHWYBOVSGSJNFE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-[(benzenesulfonyl)(cyclohexyl)methyl]carbamate
• IUPAC Traditional name: tert-butyl N-[(benzenesulfonyl)(cyclohexyl)methyl]carbamate
• Synonyms: N-Boc-α-(phenylsulfonyl)-cyclohexylmethylamin; tert-Butyl cyclohexyl(phenylsulfonyl)methylcarbamate; Benzenesulfonyl(cyclohexyl)methylcarbamic acid tert butyl ester; [Cyclohexyl(phenylsulfonyl)methyl]carbamic acid tert butyl ester; N-Boc-α-(phenylsulfonyl)cyclohexylmethylamine; [环己基(苯磺酰)甲基]氨基甲酸叔丁酯; 叔丁基环己基(苯磺酰)甲基氨基甲酸酯; 苯磺酰(环己基)甲氨基甲酸叔丁酯; N-Boc-α-(苯磺酰)甲基环己胺

Database IDs

• CAS Number: 253426-70-9
• MDL Number: MFCD08705297
• PubChem SID: 24884829; 162235109
• PubChem CID: 11792387

CALCULATED PROPERTIES

• Acid pKa: 12.869387
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.062152
• LogD (pH = 7.4): 4.0621505
• Log P: 4.062152
• Molar Refractivity: 93.2666 cm^3
• Polarizability: 37.746994 Å^3
• Polar Surface Area: 72.47 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 153-157 °C

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H319
• GHS Precautionary statements: P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C18H27NO4S

DETAILS

Sigma Aldrich - 669091

Packaging
5 g in glass bottle