2-(4-methylpiperazin-1-yl)ethane-1-sulfonyl chloride

• ChemBase ID: 814300
• Molecular Formular: C7H15ClN2O2S
• Molecular Mass: 226.7242
• Monoisotopic Mass: 226.05427641
• SMILES: C(CN1CCN(CC1)C)S(=O)(=O)Cl
• Canonical SMILES: CN1CCN(CC1)CCS(=O)(=O)Cl
• InChI: InChI=1S/C7H15ClN2O2S/c1-9-2-4-10(5-3-9)6-7-13(8,11)12/h2-7H2,1H3
• InChIKey: QJQBFCLTSPZBGT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-methylpiperazin-1-yl)ethane-1-sulfonyl chloride
• IUPAC Traditional name: 2-(4-methylpiperazin-1-yl)ethanesulfonyl chloride
• Synonyms: 2-(4-methylpiperazin-1-yl)ethanesulfonyl chloride

Database IDs

• CAS Number: 1190756-88-7

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.9124819
• LogD (pH = 7.4): -0.20066778
• Log P: -0.17702393
• Molar Refractivity: 54.2962 cm^3
• Polarizability: 22.079308 Å^3
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%