4-methylpiperazine-1-sulfonyl chloride

• ChemBase ID: 289056
• Molecular Formular: C5H11ClN2O2S
• Molecular Mass: 198.67104
• Monoisotopic Mass: 198.02297628
• SMILES: O=S(=O)(N1CCN(C)CC1)Cl
• Canonical SMILES: CN1CCN(CC1)S(=O)(=O)Cl
• InChI: InChI=1S/C5H11ClN2O2S/c1-7-2-4-8(5-3-7)11(6,9)10/h2-5H2,1H3
• InChIKey: GDYYZWFHNRVHCC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methylpiperazine-1-sulfonyl chloride
• IUPAC Traditional name: 4-methylpiperazine-1-sulfonyl chloride
• Synonyms: 4-Methylpiperazine-1-sulfonyl chloride

Database IDs

• CAS Number: 1688-95-5
• MDL Number: MFCD09731871
• PubChem SID: 180674587
• PubChem CID: 11171617

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.6295417
• LogD (pH = 7.4): -0.36131865
• Log P: -0.35655996
• Molar Refractivity: 44.7214 cm^3
• Polarizability: 18.074524 Å^3
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 98%