tert-butyl 4-(chlorosulfonyl)piperazine-1-carboxylate

• ChemBase ID: 255662
• Molecular Formular: C9H17ClN2O4S
• Molecular Mass: 284.76028
• Monoisotopic Mass: 284.05975571
• SMILES: S(=O)(=O)(N1CCN(C(=O)OC(C)(C)C)CC1)Cl
• Canonical SMILES: O=C(N1CCN(CC1)S(=O)(=O)Cl)OC(C)(C)C
• InChI: InChI=1S/C9H17ClN2O4S/c1-9(2,3)16-8(13)11-4-6-12(7-5-11)17(10,14)15/h4-7H2,1-3H3
• InChIKey: CXEMWUYNUIKMNF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-(chlorosulfonyl)piperazine-1-carboxylate
• IUPAC Traditional name: tert-butyl 4-(chlorosulfonyl)piperazine-1-carboxylate
• Synonyms: tert-butyl 4-(chlorosulfonyl)piperazine-1-carboxylate

Database IDs

• MDL Number: MFCD09971637
• PubChem SID: 164311572
• PubChem CID: 22914649

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.5435852
• LogD (pH = 7.4): 0.5435852
• Log P: 0.5435852
• Molar Refractivity: 64.4218 cm^3
• Polarizability: 25.896944 Å^3
• Polar Surface Area: 66.92 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 148 - 150°C
• Hydrophobicity(logP): 1.582

Product Information

• Purity: 95%