1-methanesulfonylpiperidine-4-carbonyl chloride

• ChemBase ID: 44496
• Molecular Formular: C7H12ClNO3S
• Molecular Mass: 225.69308
• Monoisotopic Mass: 225.02264193
• SMILES: S(=O)(=O)(N1CCC(C(=O)Cl)CC1)C
• Canonical SMILES: ClC(=O)C1CCN(CC1)S(=O)(=O)C
• InChI: InChI=1S/C7H12ClNO3S/c1-13(11,12)9-4-2-6(3-5-9)7(8)10/h6H,2-5H2,1H3
• InChIKey: NUDMYXJXBUZNNO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methanesulfonylpiperidine-4-carbonyl chloride
• IUPAC Traditional name: 1-methanesulfonylpiperidine-4-carbonyl chloride
• Synonyms: 4-(Chlorocarbonyl)-1-(methylsulphonyl)piperidine; 1-(Methylsulphonyl)piperidine-4-carbonyl chloride; 1-(Methylsulfonyl)-4-piperidinecarbonyl chloride; 1-(methylsulfonyl)piperidine-4-carbonyl chloride

Database IDs

• CAS Number: 241138-40-9
• MDL Number: MFCD09865018
• PubChem SID: 162049259
• PubChem CID: 12115993

CALCULATED PROPERTIES

• Acid pKa: 19.252
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.48145708
• LogD (pH = 7.4): -0.48145708
• Log P: -0.48145708
• Molar Refractivity: 50.1007 cm^3
• Polarizability: 20.314272 Å^3
• Polar Surface Area: 54.45 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 81 - 83 °C; 81-83°C
• Partition Coefficient: -0.12

Safety Information

• Storage Condition: Store under N2 at 4°C
• Storage Warning: Corrosive; IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95+%