1-(4-chloro-3-nitrobenzenesulfonyl)piperidine

• ChemBase ID: 124881
• Molecular Formular: C11H13ClN2O4S
• Molecular Mass: 304.74992
• Monoisotopic Mass: 304.02845559
• SMILES: S(=O)(=O)(c1cc([N+](=O)[O-])c(cc1)Cl)N1CCCCC1
• Canonical SMILES: [O-][N+](=O)c1cc(ccc1Cl)S(=O)(=O)N1CCCCC1
• InChI: InChI=1S/C11H13ClN2O4S/c12-10-5-4-9(8-11(10)14(15)16)19(17,18)13-6-2-1-3-7-13/h4-5,8H,1-3,6-7H2
• InChIKey: IYPKFPRPNYXJDZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-chloro-3-nitrobenzenesulfonyl)piperidine
• IUPAC Traditional name: 1-(4-chloro-3-nitrobenzenesulfonyl)piperidine
• Synonyms: 1-(4-Chloro-3-nitro-benzenesulfonyl)-piperidine; 1-((4-chloro-3-nitrophenyl)sulfonyl)piperidine

Database IDs

• CAS Number: 53162-43-9
• MDL Number: MFCD01004788
• PubChem SID: 162219234
• PubChem CID: 2768384

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.4210236
• LogD (pH = 7.4): 2.4210236
• Log P: 2.4210236
• Molar Refractivity: 72.2808 cm^3
• Polarizability: 28.013903 Å^3
• Polar Surface Area: 83.2 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 61 - 63°C
• Hydrophobicity(logP): 2.786

Product Information

• Purity: 95%