4-(cyclopropylmethanesulfonylmethyl)piperidine hydrochloride

• ChemBase ID: 38132
• Molecular Formular: C10H20ClNO2S
• Molecular Mass: 253.7893
• Monoisotopic Mass: 253.09032757
• SMILES: C1NCCC(C1)CS(=O)(=O)CC1CC1.Cl
• Canonical SMILES: O=S(=O)(CC1CC1)CC1CCNCC1.Cl
• InChI: InChI=1S/C10H19NO2S.ClH/c12-14(13,7-9-1-2-9)8-10-3-5-11-6-4-10;/h9-11H,1-8H2;1H
• InChIKey: VVYFZXODPLHSDD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(cyclopropylmethanesulfonylmethyl)piperidine hydrochloride
• IUPAC Traditional name: 4-(cyclopropylmethanesulfonylmethyl)piperidine hydrochloride
• Synonyms: 4-{[(Cyclopropylmethyl)sulfonyl]methyl}piperidine hydrochloride

Database IDs

• MDL Number: MFCD12028436
• PubChem SID: 161001439
• PubChem CID: 46737056

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.3371282
• LogD (pH = 7.4): -2.7430043
• Log P: -0.1116571
• Molar Refractivity: 57.2834 cm^3
• Polarizability: 23.399 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false