4-[3-(4-methoxyphenyl)-3-oxoprop-1-en-1-yl]phenyl 2,4,6-trimethylbenzene-1-sulfonate

• ChemBase ID: 85233
• Molecular Formular: C25H24O5S
• Molecular Mass: 436.52006
• Monoisotopic Mass: 436.13444487
• SMILES: S(=O)(=O)(c1c(cc(cc1C)C)C)Oc1ccc(cc1)/C=C/C(=O)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)C(=O)/C=C/c1ccc(cc1)OS(=O)(=O)c1c(C)cc(cc1C)C
• InChI: InChI=1S/C25H24O5S/c1-17-15-18(2)25(19(3)16-17)31(27,28)30-23-10-5-20(6-11-23)7-14-24(26)21-8-12-22(29-4)13-9-21/h5-16H,1-4H3
• InChIKey: YCYQULDYTBVOSU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[3-(4-methoxyphenyl)-3-oxoprop-1-en-1-yl]phenyl 2,4,6-trimethylbenzene-1-sulfonate
• IUPAC Traditional name: 4-[3-(4-methoxyphenyl)-3-oxoprop-1-en-1-yl]phenyl 2,4,6-trimethylbenzenesulfonate
• Synonyms: 4-[3-(4-methoxyphenyl)-3-oxoprop-1-enyl]phenyl 2,4,6-trimethylbenzene-1-sulphonate

Database IDs

• MDL Number: MFCD00832375
• PubChem SID: 162072349
• PubChem CID: 5712203

CALCULATED PROPERTIES

• Acid pKa: 17.025114
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 6.489744
• LogD (pH = 7.4): 6.489744
• Log P: 6.489744
• Molar Refractivity: 123.3462 cm^3
• Polarizability: 47.52972 Å^3
• Polar Surface Area: 69.67 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false