4-formyl-2-methoxyphenyl 4-methylbenzene-1-sulfonate

• ChemBase ID: 84095
• Molecular Formular: C15H14O5S
• Molecular Mass: 306.33366
• Monoisotopic Mass: 306.05619455
• SMILES: S(=O)(=O)(c1ccc(cc1)C)Oc1c(cc(cc1)C=O)OC
• Canonical SMILES: COc1cc(C=O)ccc1OS(=O)(=O)c1ccc(cc1)C
• InChI: InChI=1S/C15H14O5S/c1-11-3-6-13(7-4-11)21(17,18)20-14-8-5-12(10-16)9-15(14)19-2/h3-10H,1-2H3
• InChIKey: HEVNIQOBWMMUIH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-formyl-2-methoxyphenyl 4-methylbenzene-1-sulfonate
• IUPAC Traditional name: 4-formyl-2-methoxyphenyl 4-methylbenzenesulfonate
• Synonyms: 4-formyl-2-methoxyphenyl 4-methylbenzenesulphonate; Toluene-4-sulfonic acid 4-formyl-2-methoxy-phenyl ester

Database IDs

• MDL Number: MFCD01935657
• PubChem SID: 162071211
• PubChem CID: 1990622

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.2583241
• LogD (pH = 7.4): 3.2583241
• Log P: 3.2583241
• Molar Refractivity: 79.0288 cm^3
• Polarizability: 30.927824 Å^3
• Polar Surface Area: 69.67 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.079

Product Information

• Purity: 95%