5-(benzenesulfonyl)-2-nitrophenyl 2-chloropyridine-3-carboxylate

• ChemBase ID: 79015
• Molecular Formular: C18H11ClN2O6S
• Molecular Mass: 418.80774
• Monoisotopic Mass: 418.00263476
• SMILES: S(=O)(=O)(c1cc(c(cc1)[N+](=O)[O-])OC(=O)c1cccnc1Cl)c1ccccc1
• Canonical SMILES: O=C(c1cccnc1Cl)Oc1cc(ccc1[N+](=O)[O-])S(=O)(=O)c1ccccc1
• InChI: InChI=1S/C18H11ClN2O6S/c19-17-14(7-4-10-20-17)18(22)27-16-11-13(8-9-15(16)21(23)24)28(25,26)12-5-2-1-3-6-12/h1-11H
• InChIKey: QHJGVIVSRWUNBB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(benzenesulfonyl)-2-nitrophenyl 2-chloropyridine-3-carboxylate
• IUPAC Traditional name: 5-(benzenesulfonyl)-2-nitrophenyl 2-chloropyridine-3-carboxylate
• Synonyms: 2-nitro-5-(phenylsulphonyl)phenyl 2-chloronicotinate

Database IDs

• MDL Number: MFCD00103061
• PubChem SID: 162043778
• PubChem CID: 2774576

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 4.136049
• LogD (pH = 7.4): 4.1360493
• Log P: 4.1360493
• Molar Refractivity: 102.427 cm^3
• Polarizability: 39.573692 Å^3
• Polar Surface Area: 119.15 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true