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

• ChemBase ID: 229049
• Molecular Formular: C15H13NO7S
• Molecular Mass: 351.33122
• Monoisotopic Mass: 351.04127276
• SMILES: S(=O)(=O)(Oc1c(cc(C=O)cc1)OC)c1cc([N+](=O)[O-])c(cc1)C
• Canonical SMILES: O=Cc1ccc(c(c1)OC)OS(=O)(=O)c1ccc(c(c1)[N+](=O)[O-])C
• InChI: InChI=1S/C15H13NO7S/c1-10-3-5-12(8-13(10)16(18)19)24(20,21)23-14-6-4-11(9-17)7-15(14)22-2/h3-9H,1-2H3
• InChIKey: WKOKKJIBICKLCD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03653094
• PubChem SID: 164284959
• PubChem CID: 2186050

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 3.1983085
• LogD (pH = 7.4): 3.1983085
• Log P: 3.1983085
• Molar Refractivity: 86.3535 cm^3
• Polarizability: 32.90686 Å^3
• Polar Surface Area: 115.49 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.742

Product Information

• Purity: 95%