1-(4-methanesulfonyl-2-nitrophenyl)piperidine-3-carboxylic acid

• ChemBase ID: 22024
• Molecular Formular: C13H16N2O6S
• Molecular Mass: 328.34094
• Monoisotopic Mass: 328.07290724
• SMILES: c1c(cc(c(c1)N1CC(CCC1)C(=O)O)[N+](=O)[O-])S(=O)(=O)C
• Canonical SMILES: OC(=O)C1CCCN(C1)c1ccc(cc1[N+](=O)[O-])S(=O)(=O)C
• InChI: InChI=1S/C13H16N2O6S/c1-22(20,21)10-4-5-11(12(7-10)15(18)19)14-6-2-3-9(8-14)13(16)17/h4-5,7,9H,2-3,6,8H2,1H3,(H,16,17)
• InChIKey: VCSCAAFXKZXJHJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-methanesulfonyl-2-nitrophenyl)piperidine-3-carboxylic acid
• IUPAC Traditional name: 1-(4-methanesulfonyl-2-nitrophenyl)piperidine-3-carboxylic acid
• Synonyms: 1-[4-(Methylsulfonyl)-2-nitrophenyl]piperidine-3-carboxylic acid; 1-[4-(Methylsulphonyl)-2-nitrophenyl]piperidine-3-carboxylic acid

Database IDs

• MDL Number: MFCD08692430
• PubChem SID: 160985331
• PubChem CID: 44119757

CALCULATED PROPERTIES

• Acid pKa: 2.9464097
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -1.4206555
• LogD (pH = 7.4): -2.3900285
• Log P: 1.0906005
• Molar Refractivity: 80.0428 cm^3
• Polarizability: 30.336573 Å^3
• Polar Surface Area: 120.5 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 137-139°C

Safety Information

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