4-(4-bromobenzenesulfonyl)piperidine hydrochloride

• ChemBase ID: 13645
• Molecular Formular: C11H15BrClNO2S
• Molecular Mass: 340.6643
• Monoisotopic Mass: 338.96953941
• SMILES: N1CCC(CC1)S(=O)(=O)c1ccc(cc1)Br.Cl
• Canonical SMILES: Brc1ccc(cc1)S(=O)(=O)C1CCNCC1.Cl
• InChI: InChI=1S/C11H14BrNO2S.ClH/c12-9-1-3-10(4-2-9)16(14,15)11-5-7-13-8-6-11;/h1-4,11,13H,5-8H2;1H
• InChIKey: YGESRTIVVNWGKU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-bromobenzenesulfonyl)piperidine hydrochloride
• IUPAC Traditional name: 4-(4-bromobenzenesulfonyl)piperidine hydrochloride
• Synonyms: 4-[(4-Bromophenyl)sulphonyl]piperidine hydrochloride; 4-[(4-Bromophenyl)sulfonyl]piperidine hydrochloride

Database IDs

• CAS Number: 226400-32-4
• MDL Number: MFCD04116083
• PubChem SID: 160976952
• PubChem CID: 2761069

CALCULATED PROPERTIES

• Acid pKa: 19.96997
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.5572845
• LogD (pH = 7.4): -0.17696458
• Log P: 1.5304435
• Molar Refractivity: 67.6748 cm^3
• Polarizability: 27.286303 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 279-283°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false