tert-butyl N-[1,3-bis(methanesulfonyloxy)propan-2-yl]carbamate

• ChemBase ID: 65253
• Molecular Formular: C10H21NO8S2
• Molecular Mass: 347.40564
• Monoisotopic Mass: 347.07085864
• SMILES: N(C(COS(=O)(=O)C)COS(=O)(=O)C)C(=O)OC(C)(C)C
• Canonical SMILES: O=C(OC(C)(C)C)NC(COS(=O)(=O)C)COS(=O)(=O)C
• InChI: InChI=1S/C10H21NO8S2/c1-10(2,3)19-9(12)11-8(6-17-20(4,13)14)7-18-21(5,15)16/h8H,6-7H2,1-5H3,(H,11,12)
• InChIKey: OQZLCYFJSRPMBB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-[1,3-bis(methanesulfonyloxy)propan-2-yl]carbamate
• IUPAC Traditional name: tert-butyl N-[1,3-bis(methanesulfonyloxy)propan-2-yl]carbamate
• Synonyms: 2-((tert-Butoxycarbonyl)amino)propane-1,3-diyl dimethanesulfonate; tert-butyl N-[1,3-bis(methanesulfonyloxy)propan-2-yl]carbamate

Database IDs

• CAS Number: 213475-70-8
• MDL Number: MFCD18325181
• PubChem SID: 162030992
• PubChem CID: 10893393

CALCULATED PROPERTIES

• Acid pKa: 12.983609
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.58147
• LogD (pH = 7.4): -0.58147097
• Log P: -0.58147
• Molar Refractivity: 72.5516 cm^3
• Polarizability: 31.124222 Å^3
• Polar Surface Area: 125.07 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 96 - 98°C
• Hydrophobicity(logP): 0.543

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%