2-formyl-4-nitrophenyl methanesulfonate

• ChemBase ID: 78821
• Molecular Formular: C8H7NO6S
• Molecular Mass: 245.20928
• Monoisotopic Mass: 244.99940795
• SMILES: S(=O)(=O)(Oc1c(cc(cc1)[N+](=O)[O-])C=O)C
• Canonical SMILES: O=Cc1cc(ccc1OS(=O)(=O)C)[N+](=O)[O-]
• InChI: InChI=1S/C8H7NO6S/c1-16(13,14)15-8-3-2-7(9(11)12)4-6(8)5-10/h2-5H,1H3
• InChIKey: FKPRPRICPJNTKV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-formyl-4-nitrophenyl methanesulfonate
• IUPAC Traditional name: 2-formyl-4-nitrophenyl methanesulfonate
• Synonyms: 2-formyl-4-nitrophenyl methanesulphonate

Database IDs

• MDL Number: MFCD00275483
• PubChem SID: 162043584
• PubChem CID: 2774314

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.7280321
• LogD (pH = 7.4): 0.7280321
• Log P: 0.7280321
• Molar Refractivity: 54.7001 cm^3
• Polarizability: 21.024912 Å^3
• Polar Surface Area: 106.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true