4-(propane-2-sulfonyl)piperidine hydrochloride

• ChemBase ID: 246091
• Molecular Formular: C8H18ClNO2S
• Molecular Mass: 227.75202
• Monoisotopic Mass: 227.0746775
• SMILES: S(=O)(=O)(C1CCNCC1)C(C)C.Cl
• Canonical SMILES: CC(S(=O)(=O)C1CCNCC1)C.Cl
• InChI: InChI=1S/C8H17NO2S.ClH/c1-7(2)12(10,11)8-3-5-9-6-4-8;/h7-9H,3-6H2,1-2H3;1H
• InChIKey: YANIFXBSLGREOK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(propane-2-sulfonyl)piperidine hydrochloride
• IUPAC Traditional name: 4-(propane-2-sulfonyl)piperidine hydrochloride
• Synonyms: 4-(propane-2-sulfonyl)piperidine hydrochloride

Database IDs

• MDL Number: MFCD23144220
• PubChem SID: 164302001
• PubChem CID: 71757881

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.363133
• LogD (pH = 7.4): -1.9835379
• Log P: -0.2750737
• Molar Refractivity: 49.5248 cm^3
• Polarizability: 20.447124 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.048

Product Information

• Purity: 95%