2-chloro-1-(4-methanesulfonylpiperazin-1-yl)ethan-1-one

• ChemBase ID: 117801
• Molecular Formular: C7H13ClN2O3S
• Molecular Mass: 240.70772
• Monoisotopic Mass: 240.03354097
• SMILES: S(=O)(=O)(N1CCN(C(=O)CCl)CC1)C
• Canonical SMILES: ClCC(=O)N1CCN(CC1)S(=O)(=O)C
• InChI: InChI=1S/C7H13ClN2O3S/c1-14(12,13)10-4-2-9(3-5-10)7(11)6-8/h2-6H2,1H3
• InChIKey: IXGKSMHTIHRJSJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-1-(4-methanesulfonylpiperazin-1-yl)ethan-1-one
• IUPAC Traditional name: 2-chloro-1-(4-methanesulfonylpiperazin-1-yl)ethanone
• Synonyms: 1-(chloroacetyl)-4-(methylsulfonyl)piperazine

Database IDs

• MDL Number: MFCD07838442
• PubChem SID: 162091108
• PubChem CID: 8899769

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.4765396
• LogD (pH = 7.4): -1.4765396
• Log P: -1.4765396
• Molar Refractivity: 52.9348 cm^3
• Polarizability: 21.450645 Å^3
• Polar Surface Area: 57.69 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -1.476
• Hydrophobicity(logP): -0.199

Product Information

• Purity: 95%; 95+%