tert-butyl 4-[2-(chlorosulfonyl)ethyl]piperazine-1-carboxylate

• ChemBase ID: 814298
• Molecular Formular: C11H21ClN2O4S
• Molecular Mass: 312.81344
• Monoisotopic Mass: 312.09105584
• SMILES: C1CN(CCN1C(=O)OC(C)(C)C)CCS(=O)(=O)Cl
• Canonical SMILES: O=C(N1CCN(CC1)CCS(=O)(=O)Cl)OC(C)(C)C
• InChI: InChI=1S/C11H21ClN2O4S/c1-11(2,3)18-10(15)14-6-4-13(5-7-14)8-9-19(12,16)17/h4-9H2,1-3H3
• InChIKey: ZZNPBIYJAMLKLV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-[2-(chlorosulfonyl)ethyl]piperazine-1-carboxylate
• IUPAC Traditional name: tert-butyl 4-[2-(chlorosulfonyl)ethyl]piperazine-1-carboxylate
• Synonyms: tert-butyl 4-(2-(chlorosulfonyl)ethyl)piperazine-1-carboxylate

Database IDs

• CAS Number: 1196146-34-5

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.71211284
• LogD (pH = 7.4): 0.72298086
• Log P: 0.72312117
• Molar Refractivity: 73.9966 cm^3
• Polarizability: 29.89326 Å^3
• Polar Surface Area: 66.92 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%