4-formyl-2-methoxyphenyl 3,4-dichlorobenzene-1-sulfonate

• ChemBase ID: 229032
• Molecular Formular: C14H10Cl2O5S
• Molecular Mass: 361.1972
• Monoisotopic Mass: 359.96259978
• SMILES: S(=O)(=O)(Oc1c(cc(C=O)cc1)OC)c1cc(c(cc1)Cl)Cl
• Canonical SMILES: O=Cc1ccc(c(c1)OC)OS(=O)(=O)c1ccc(c(c1)Cl)Cl
• InChI: InChI=1S/C14H10Cl2O5S/c1-20-14-6-9(8-17)2-5-13(14)21-22(18,19)10-3-4-11(15)12(16)7-10/h2-8H,1H3
• InChIKey: YRAFYFGIKPQTEB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-formyl-2-methoxyphenyl 3,4-dichlorobenzene-1-sulfonate
• IUPAC Traditional name: 4-formyl-2-methoxyphenyl 3,4-dichlorobenzenesulfonate
• Synonyms: 3,4-Dichloro-benzenesulfonic acid 4-formyl-2-methoxy-phenyl ester

Database IDs

• MDL Number: MFCD03651686
• PubChem SID: 164284942
• PubChem CID: 2363806

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.9529922
• LogD (pH = 7.4): 3.9529922
• Log P: 3.9529922
• Molar Refractivity: 83.5972 cm^3
• Polarizability: 33.070675 Å^3
• Polar Surface Area: 69.67 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.886

Product Information

• Purity: 95%