4-(methanesulfonylmethyl)piperidine hydrochloride

• ChemBase ID: 38131
• Molecular Formular: C7H16ClNO2S
• Molecular Mass: 213.72544
• Monoisotopic Mass: 213.05902744
• SMILES: C1NCCC(C1)CS(=O)(=O)C.Cl
• Canonical SMILES: CS(=O)(=O)CC1CCNCC1.Cl
• InChI: InChI=1S/C7H15NO2S.ClH/c1-11(9,10)6-7-2-4-8-5-3-7;/h7-8H,2-6H2,1H3;1H
• InChIKey: WFVLDWXGAGSFCJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(methanesulfonylmethyl)piperidine hydrochloride
• IUPAC Traditional name: 4-(methanesulfonylmethyl)piperidine hydrochloride
• Synonyms: 4-[(Methylsulfonyl)methyl]piperidine hydrochloride

Database IDs

• CAS Number: 597563-39-8
• MDL Number: MFCD12028435
• PubChem SID: 161001438
• PubChem CID: 46737055

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -4.2698946
• LogD (pH = 7.4): -3.675771
• Log P: -1.0444236
• Molar Refractivity: 45.4244 cm^3
• Polarizability: 18.61201 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false