4-[(2-methoxybenzenesulfonyl)methyl]piperidine hydrochloride

• ChemBase ID: 38133
• Molecular Formular: C13H20ClNO3S
• Molecular Mass: 305.8208
• Monoisotopic Mass: 305.08524219
• SMILES: C1NCCC(C1)CS(=O)(=O)c1ccccc1OC.Cl
• Canonical SMILES: COc1ccccc1S(=O)(=O)CC1CCNCC1.Cl
• InChI: InChI=1S/C13H19NO3S.ClH/c1-17-12-4-2-3-5-13(12)18(15,16)10-11-6-8-14-9-7-11;/h2-5,11,14H,6-10H2,1H3;1H
• InChIKey: YEZJJNQZMUISTF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(2-methoxybenzenesulfonyl)methyl]piperidine hydrochloride
• IUPAC Traditional name: 4-[(2-methoxybenzenesulfonyl)methyl]piperidine hydrochloride
• Synonyms: 4-{[(2-Methoxyphenyl)sulfonyl]methyl}piperidine hydrochloride

Database IDs

• MDL Number: MFCD12028437
• PubChem SID: 161001440
• PubChem CID: 46737057

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.313039
• LogD (pH = 7.4): -1.7189023
• Log P: 0.91243124
• Molar Refractivity: 71.4162 cm^3
• Polarizability: 28.835976 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false