1-[4-(ethanesulfonyl)-2-nitrophenyl]piperidine

• ChemBase ID: 21984
• Molecular Formular: C13H18N2O4S
• Molecular Mass: 298.35802
• Monoisotopic Mass: 298.09872807
• SMILES: c1c(cc(c(c1)N1CCCCC1)[N+](=O)[O-])S(=O)(=O)CC
• Canonical SMILES: CCS(=O)(=O)c1ccc(c(c1)[N+](=O)[O-])N1CCCCC1
• InChI: InChI=1S/C13H18N2O4S/c1-2-20(18,19)11-6-7-12(13(10-11)15(16)17)14-8-4-3-5-9-14/h6-7,10H,2-5,8-9H2,1H3
• InChIKey: FMCMPRSPZOAYQF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(ethanesulfonyl)-2-nitrophenyl]piperidine
• IUPAC Traditional name: 1-[4-(ethanesulfonyl)-2-nitrophenyl]piperidine
• Synonyms: 1-[4-(Ethylsulfonyl)-2-nitrophenyl]piperidine; 1-[4-(Ethylsulphonyl)-2-nitrophenyl]piperidine

Database IDs

• MDL Number: MFCD08692403
• PubChem SID: 160985291
• PubChem CID: 26597622

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.2209454
• LogD (pH = 7.4): 2.2209456
• Log P: 2.2209456
• Molar Refractivity: 78.6225 cm^3
• Polarizability: 29.689856 Å^3
• Polar Surface Area: 83.2 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 75-76°C

Safety Information

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