3-(4-methylpiperazin-1-yl)propane-1-sulfonyl chloride

• ChemBase ID: 801607
• Molecular Formular: C8H17ClN2O2S
• Molecular Mass: 240.75078
• Monoisotopic Mass: 240.06992647
• SMILES: C(CCN1CCN(CC1)C)S(=O)(=O)Cl
• Canonical SMILES: CN1CCN(CC1)CCCS(=O)(=O)Cl
• InChI: InChI=1S/C8H17ClN2O2S/c1-10-4-6-11(7-5-10)3-2-8-14(9,12)13/h2-8H2,1H3
• InChIKey: MLCQNQMRSGNESB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-methylpiperazin-1-yl)propane-1-sulfonyl chloride
• IUPAC Traditional name: 3-(4-methylpiperazin-1-yl)propane-1-sulfonyl chloride
• Synonyms: 3-(4-METHYLPIPERAZIN-1-YL)PROPANE-1-SULFONYL CHLORIDE

CALCULATED PROPERTIES

• Molar Refractivity: 59.1616 cm^3
• Polarizability: 23.906332 Å^3
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.4783944
• LogD (pH = 7.4): -0.22379975
• Log P: -0.1170642

PROPERTIES

Product Information

• Purity: 98%