4-methanesulfonylpiperazine-1-sulfonyl chloride

• ChemBase ID: 286040
• Molecular Formular: C5H11ClN2O4S2
• Molecular Mass: 262.73484
• Monoisotopic Mass: 261.98487652
• SMILES: S(=O)(=O)(N1CCN(S(=O)(=O)C)CC1)Cl
• Canonical SMILES: CS(=O)(=O)N1CCN(CC1)S(=O)(=O)Cl
• InChI: InChI=1S/C5H11ClN2O4S2/c1-13(9,10)7-2-4-8(5-3-7)14(6,11)12/h2-5H2,1H3
• InChIKey: GRBIWZOPWQAQCY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methanesulfonylpiperazine-1-sulfonyl chloride
• IUPAC Traditional name: 4-methanesulfonylpiperazine-1-sulfonyl chloride
• Synonyms: 4-methanesulfonylpiperazine-1-sulfonyl chloride

Database IDs

• MDL Number: MFCD17269422
• PubChem SID: 180671571
• PubChem CID: 62993430

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.6346267
• LogD (pH = 7.4): -1.6346267
• Log P: -1.6346267
• Molar Refractivity: 52.5936 cm^3
• Polarizability: 22.073193 Å^3
• Polar Surface Area: 74.76 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 222 - 224°C
• Hydrophobicity(logP): -0.389

Product Information

• Purity: 95%