2-nitropyridin-3-yl 4-methylbenzene-1-sulfonate

• ChemBase ID: 268656
• Molecular Formular: C12H10N2O5S
• Molecular Mass: 294.2832
• Monoisotopic Mass: 294.03104243
• SMILES: S(=O)(=O)(Oc1c([N+](=O)[O-])nccc1)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)S(=O)(=O)Oc1cccnc1[N+](=O)[O-]
• InChI: InChI=1S/C12H10N2O5S/c1-9-4-6-10(7-5-9)20(17,18)19-11-3-2-8-13-12(11)14(15)16/h2-8H,1H3
• InChIKey: BZFLDPUEENDUPJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-nitropyridin-3-yl 4-methylbenzene-1-sulfonate
• IUPAC Traditional name: 2-nitropyridin-3-yl 4-methylbenzenesulfonate
• Synonyms: 2-nitropyridin-3-yl 4-methylbenzene-1-sulfonate

Database IDs

• MDL Number: MFCD16622173
• PubChem SID: 164324566
• PubChem CID: 31390994

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.0202625
• LogD (pH = 7.4): 3.0202625
• Log P: 3.0202625
• Molar Refractivity: 71.4629 cm^3
• Polarizability: 27.579184 Å^3
• Polar Surface Area: 102.08 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 83 - 85°C
• Hydrophobicity(logP): 2.217

Product Information

• Purity: 95%