ethyl 4-(chlorosulfonyl)piperazine-1-carboxylate

• ChemBase ID: 261365
• Molecular Formular: C7H13ClN2O4S
• Molecular Mass: 256.70712
• Monoisotopic Mass: 256.02845559
• SMILES: S(=O)(=O)(N1CCN(C(=O)OCC)CC1)Cl
• Canonical SMILES: CCOC(=O)N1CCN(CC1)S(=O)(=O)Cl
• InChI: InChI=1S/C7H13ClN2O4S/c1-2-14-7(11)9-3-5-10(6-4-9)15(8,12)13/h2-6H2,1H3
• InChIKey: SIIYDBGQBHYKOH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12912870
• PubChem SID: 164317275
• PubChem CID: 45791783

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.15356652
• LogD (pH = 7.4): -0.15356652
• Log P: -0.15356652
• Molar Refractivity: 55.3648 cm^3
• Polarizability: 22.278515 Å^3
• Polar Surface Area: 66.92 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 67 - 69°C
• Hydrophobicity(logP): 0.874

Product Information

• Purity: 95%