4-formyl-2-methoxyphenyl 3-nitrobenzene-1-sulfonate

• ChemBase ID: 229021
• Molecular Formular: C14H11NO7S
• Molecular Mass: 337.30464
• Monoisotopic Mass: 337.0256227
• SMILES: S(=O)(=O)(Oc1c(cc(C=O)cc1)OC)c1cc([N+](=O)[O-])ccc1
• Canonical SMILES: O=Cc1ccc(c(c1)OC)OS(=O)(=O)c1cccc(c1)[N+](=O)[O-]
• InChI: InChI=1S/C14H11NO7S/c1-21-14-7-10(9-16)5-6-13(14)22-23(19,20)12-4-2-3-11(8-12)15(17)18/h2-9H,1H3
• InChIKey: ROAYNTMTCGWMLF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-formyl-2-methoxyphenyl 3-nitrobenzene-1-sulfonate
• IUPAC Traditional name: 4-formyl-2-methoxyphenyl 3-nitrobenzenesulfonate
• Synonyms: 3-Nitro-benzenesulfonic acid 4-formyl-2-methoxy-phenyl ester

Database IDs

• MDL Number: MFCD03152728
• PubChem SID: 164284931
• PubChem CID: 2345462

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 2.684887
• LogD (pH = 7.4): 2.684887
• Log P: 2.684887
• Molar Refractivity: 81.3123 cm^3
• Polarizability: 31.155102 Å^3
• Polar Surface Area: 115.49 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.323

Product Information

• Purity: 95%