4-formyl-2-methoxyphenyl 2-methyl-5-nitrobenzene-1-sulfonate

• ChemBase ID: 229025
• Molecular Formular: C15H13NO7S
• Molecular Mass: 351.33122
• Monoisotopic Mass: 351.04127276
• SMILES: S(=O)(=O)(c1cc([N+](=O)[O-])ccc1C)Oc1c(cc(C=O)cc1)OC
• Canonical SMILES: O=Cc1ccc(c(c1)OC)OS(=O)(=O)c1cc(ccc1C)[N+](=O)[O-]
• InChI: InChI=1S/C15H13NO7S/c1-10-3-5-12(16(18)19)8-15(10)24(20,21)23-13-6-4-11(9-17)7-14(13)22-2/h3-9H,1-2H3
• InChIKey: FYMJPZKLZMQIDG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-formyl-2-methoxyphenyl 2-methyl-5-nitrobenzene-1-sulfonate
• IUPAC Traditional name: 4-formyl-2-methoxyphenyl 2-methyl-5-nitrobenzenesulfonate
• Synonyms: 2-Methyl-5-nitro-benzenesulfonic acid 4-formyl-2-methoxy-phenyl ester

Database IDs

• MDL Number: MFCD03478380
• PubChem SID: 164284935
• PubChem CID: 3773875

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: 32.90662 Å^3
• Polar Surface Area: 115.49 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.822

Product Information

• Purity: 95%