[(E)-3,3,3-trifluoro-1-(3-fluorophenyl)-1-(4-methoxyphenyl)prop-1-en-2-yl] 4-methylbenzenesulfonate

C23H18F4O4S — CID 135053911

IUPAC[(E)-3,3,3-trifluoro-1-(3-fluorophenyl)-1-(4-methoxyphenyl)prop-1-en-2-yl] 4-methylbenzenesulfonate
SMILESCOc1ccc(/C(=C(\OS(=O)(=O)c2ccc(C)cc2)C(F)(F)F)c2cccc(F)c2)cc1
InChIInChI=1S/C23H18F4O4S/c1-15-6-12-20(13-7-15)32(28,29)31-22(23(25,26)27)21(17-4-3-5-18(24)14-17)16-8-10-19(30-2)11-9-16/h3-14H,1-2H3/b22-21+
InChIKeyOQELXXPPDCGCOI-QURGRASLSA-N
MW466.45 g/mol
LogP5.87
Rot. Bonds6

About [(E)-3,3,3-trifluoro-1-(3-fluorophenyl)-1-(4-methoxyphenyl)prop-1-en-2-yl] 4-methylbenzenesulfonate

[(E)-3,3,3-trifluoro-1-(3-fluorophenyl)-1-(4-methoxyphenyl)prop-1-en-2-yl] 4-methylbenzenesulfonate (PubChem CID 135053911) has the molecular formula C23H18F4O4S and a molecular weight of 466.45 g/mol. Its IUPAC name is [(E)-3,3,3-trifluoro-1-(3-fluorophenyl)-1-(4-methoxyphenyl)prop-1-en-2-yl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(E)-3,3,3-trifluoro-1-(3-fluorophenyl)-1-(4-methoxyphenyl)prop-1-en-2-yl] 4-methylbenzenesulfonate
PubChem CID135053911
Molecular FormulaC23H18F4O4S
Molecular Weight466.45 g/mol
Exact Mass466.09
IUPAC Name[(E)-3,3,3-trifluoro-1-(3-fluorophenyl)-1-(4-methoxyphenyl)prop-1-en-2-yl] 4-methylbenzenesulfonate
SMILESCOc1ccc(/C(=C(\OS(=O)(=O)c2ccc(C)cc2)C(F)(F)F)c2cccc(F)c2)cc1
InChIInChI=1S/C23H18F4O4S/c1-15-6-12-20(13-7-15)32(28,29)31-22(23(25,26)27)21(17-4-3-5-18(24)14-17)16-8-10-19(30-2)11-9-16/h3-14H,1-2H3/b22-21+
InChIKeyOQELXXPPDCGCOI-QURGRASLSA-N
XLogP5.87
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.45
LogP ≤ 55.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

1-Methoxy-4-[2-(4-methylsulfonylphenyl)-1-cyclopentenyl]benzene
CID 10131479
4-[2-(3-Fluoro-4-methoxy-phenyl)-cyclopent-1-enyl]-benzenesulfonamide
CID 10269175
4-[4,5-Difluoro-2-(3-fluoro-4-methoxyphenyl)phenyl]benzenesulfonamide
CID 10385880
1,2-Difluoro-4-(3-fluoro-4-methoxyphenyl)-5-[4-(methylsulfonyl)phenyl]benzene
CID 10548520
2-Fluoro-4-[2-(4-methanesulfonyl-phenyl)-cyclopent-1-enyl]-1-methoxy-benzene
CID 9902810
5-(3-Fluoro-4-methoxy-phenyl)-6-(4-methanesulfonyl-phenyl)-spiro[2.4]hept-5-ene
CID 10571335
4-(2-(4-Methoxyphenyl)cyclopent-1-enyl)benzenesulfonamide
CID 10592466
6-[4-(Methylsulfonyl)phenyl]-5-[4-(trifluoromethoxy)phenyl]spiro[2.4]hept-5-ene
CID 10597571
4-[2-(3,4-Dimethoxyphenyl)-4,5-difluorophenyl]benzenesulfonamide
CID 10621294
4-[6-(3-Fluoro-4-methoxy-phenyl)-spiro[2.4]hept-5-en-5-yl]-benzenesulfonamide
CID 10643086
4-[6-[4-(Trifluoromethoxy)phenyl]spiro[2.4]hept-5-en-5-yl]benzenesulfonamide
CID 10645180
1,2-Difluoro-4-(3,4-dimethoxypheny)-5-[4(methylsulfonyl)phenyl]benzene
CID 10668927

Frequently Asked Questions

What is the IUPAC name of [(E)-3,3,3-trifluoro-1-(3-fluorophenyl)-1-(4-methoxyphenyl)prop-1-en-2-yl] 4-methylbenzenesulfonate?
The IUPAC name of [(E)-3,3,3-trifluoro-1-(3-fluorophenyl)-1-(4-methoxyphenyl)prop-1-en-2-yl] 4-methylbenzenesulfonate (CID 135053911) is [(E)-3,3,3-trifluoro-1-(3-fluorophenyl)-1-(4-methoxyphenyl)prop-1-en-2-yl] 4-methylbenzenesulfonate.
What is the SMILES notation for [(E)-3,3,3-trifluoro-1-(3-fluorophenyl)-1-(4-methoxyphenyl)prop-1-en-2-yl] 4-methylbenzenesulfonate?
The canonical SMILES for [(E)-3,3,3-trifluoro-1-(3-fluorophenyl)-1-(4-methoxyphenyl)prop-1-en-2-yl] 4-methylbenzenesulfonate is COc1ccc(/C(=C(\OS(=O)(=O)c2ccc(C)cc2)C(F)(F)F)c2cccc(F)c2)cc1.
What is the InChIKey of [(E)-3,3,3-trifluoro-1-(3-fluorophenyl)-1-(4-methoxyphenyl)prop-1-en-2-yl] 4-methylbenzenesulfonate?
The InChIKey is OQELXXPPDCGCOI-QURGRASLSA-N. The full InChI is InChI=1S/C23H18F4O4S/c1-15-6-12-20(13-7-15)32(28,29)31-22(23(25,26)27)21(17-4-3-5-18(24)14-17)16-8-10-19(30-2)11-9-16/h3-14H,1-2H3/b22-21+.
What are the key properties of [(E)-3,3,3-trifluoro-1-(3-fluorophenyl)-1-(4-methoxyphenyl)prop-1-en-2-yl] 4-methylbenzenesulfonate?
[(E)-3,3,3-trifluoro-1-(3-fluorophenyl)-1-(4-methoxyphenyl)prop-1-en-2-yl] 4-methylbenzenesulfonate has a molecular weight of 466.45 g/mol, XLogP of 5.87, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-3,3,3-trifluoro-1-(3-fluorophenyl)-1-(4-methoxyphenyl)prop-1-en-2-yl] 4-methylbenzenesulfonate is sourced from PubChem (CID 135053911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).