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

• ChemBase ID: 814299
• Molecular Formular: C14H19ClN2O4S
• Molecular Mass: 346.82966
• Monoisotopic Mass: 346.07540578
• SMILES: C1CN(CCN1C(=O)OCc1ccccc1)CCS(=O)(=O)Cl
• Canonical SMILES: O=C(N1CCN(CC1)CCS(=O)(=O)Cl)OCc1ccccc1
• InChI: InChI=1S/C14H19ClN2O4S/c15-22(19,20)11-10-16-6-8-17(9-7-16)14(18)21-12-13-4-2-1-3-5-13/h1-5H,6-12H2
• InChIKey: VGGPXUBFNWLYNX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1196157-58-0

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.3826263
• LogD (pH = 7.4): 1.3934944
• Log P: 1.3936347
• Molar Refractivity: 84.8036 cm^3
• Polarizability: 33.903374 Å^3
• Polar Surface Area: 66.92 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%