tert-butyl N-[(2,4,6-trimethylbenzenesulfonyl)oxy]carbamate

• ChemBase ID: 287672
• Molecular Formular: C14H21NO5S
• Molecular Mass: 315.38524
• Monoisotopic Mass: 315.11404378
• SMILES: O=C(OC(C)(C)C)NOS(=O)(=O)c1c(C)cc(C)cc1C
• Canonical SMILES: O=C(OC(C)(C)C)NOS(=O)(=O)c1c(C)cc(cc1C)C
• InChI: InChI=1S/C14H21NO5S/c1-9-7-10(2)12(11(3)8-9)21(17,18)20-15-13(16)19-14(4,5)6/h7-8H,1-6H3,(H,15,16)
• InChIKey: WVMDSNGINQNHLN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-[(2,4,6-trimethylbenzenesulfonyl)oxy]carbamate
• IUPAC Traditional name: tert-butyl N-[(2,4,6-trimethylbenzenesulfonyl)oxy]carbamate
• Synonyms: tert-Butyl (mesitylsulfonyl)oxycarbamate; N-TERT-BUTOXYCARBONYL-O-(MESITYLSULFONYL)HYDROXYLAMINE

Database IDs

• CAS Number: 36016-39-4
• PubChem SID: 180673203
• PubChem CID: 359285

CALCULATED PROPERTIES

• Acid pKa: 12.476336
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.9325027
• LogD (pH = 7.4): 3.9324996
• Log P: 3.9325027
• Molar Refractivity: 79.6848 cm^3
• Polarizability: 31.624315 Å^3
• Polar Surface Area: 81.7 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 98%