1-[4-[(E)-2-(4-fluorophenyl)ethenyl]phenyl]sulfonyl-2-(2,2,2-trifluoroethoxy)benzene

C22H16F4O3S — CID 21099394

IUPAC1-[4-[(E)-2-(4-fluorophenyl)ethenyl]phenyl]sulfonyl-2-(2,2,2-trifluoroethoxy)benzene
SMILESO=S(=O)(c1ccc(/C=C/c2ccc(F)cc2)cc1)c1ccccc1OCC(F)(F)F
InChIInChI=1S/C22H16F4O3S/c23-18-11-7-16(8-12-18)5-6-17-9-13-19(14-10-17)30(27,28)21-4-2-1-3-20(21)29-15-22(24,25)26/h1-14H,15H2/b6-5+
InChIKeyUMXMDVBJPDOVHP-AATRIKPKSA-N
MW436.43 g/mol
LogP5.77
Rot. Bonds6

About 1-[4-[(E)-2-(4-fluorophenyl)ethenyl]phenyl]sulfonyl-2-(2,2,2-trifluoroethoxy)benzene

1-[4-[(E)-2-(4-fluorophenyl)ethenyl]phenyl]sulfonyl-2-(2,2,2-trifluoroethoxy)benzene (PubChem CID 21099394) has the molecular formula C22H16F4O3S and a molecular weight of 436.43 g/mol. Its IUPAC name is 1-[4-[(E)-2-(4-fluorophenyl)ethenyl]phenyl]sulfonyl-2-(2,2,2-trifluoroethoxy)benzene.

Molecular Properties

Compound Name1-[4-[(E)-2-(4-fluorophenyl)ethenyl]phenyl]sulfonyl-2-(2,2,2-trifluoroethoxy)benzene
PubChem CID21099394
Molecular FormulaC22H16F4O3S
Molecular Weight436.43 g/mol
Exact Mass436.08
IUPAC Name1-[4-[(E)-2-(4-fluorophenyl)ethenyl]phenyl]sulfonyl-2-(2,2,2-trifluoroethoxy)benzene
SMILESO=S(=O)(c1ccc(/C=C/c2ccc(F)cc2)cc1)c1ccccc1OCC(F)(F)F
InChIInChI=1S/C22H16F4O3S/c23-18-11-7-16(8-12-18)5-6-17-9-13-19(14-10-17)30(27,28)21-4-2-1-3-20(21)29-15-22(24,25)26/h1-14H,15H2/b6-5+
InChIKeyUMXMDVBJPDOVHP-AATRIKPKSA-N
XLogP5.77
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.43
LogP ≤ 55.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(E)-2-(4-fluorophenyl)ethenyl]phenyl]sulfonyl-2-(2,2,2-trifluoroethoxy)benzene?
The IUPAC name of 1-[4-[(E)-2-(4-fluorophenyl)ethenyl]phenyl]sulfonyl-2-(2,2,2-trifluoroethoxy)benzene (CID 21099394) is 1-[4-[(E)-2-(4-fluorophenyl)ethenyl]phenyl]sulfonyl-2-(2,2,2-trifluoroethoxy)benzene.
What is the SMILES notation for 1-[4-[(E)-2-(4-fluorophenyl)ethenyl]phenyl]sulfonyl-2-(2,2,2-trifluoroethoxy)benzene?
The canonical SMILES for 1-[4-[(E)-2-(4-fluorophenyl)ethenyl]phenyl]sulfonyl-2-(2,2,2-trifluoroethoxy)benzene is O=S(=O)(c1ccc(/C=C/c2ccc(F)cc2)cc1)c1ccccc1OCC(F)(F)F.
What is the InChIKey of 1-[4-[(E)-2-(4-fluorophenyl)ethenyl]phenyl]sulfonyl-2-(2,2,2-trifluoroethoxy)benzene?
The InChIKey is UMXMDVBJPDOVHP-AATRIKPKSA-N. The full InChI is InChI=1S/C22H16F4O3S/c23-18-11-7-16(8-12-18)5-6-17-9-13-19(14-10-17)30(27,28)21-4-2-1-3-20(21)29-15-22(24,25)26/h1-14H,15H2/b6-5+.
What are the key properties of 1-[4-[(E)-2-(4-fluorophenyl)ethenyl]phenyl]sulfonyl-2-(2,2,2-trifluoroethoxy)benzene?
1-[4-[(E)-2-(4-fluorophenyl)ethenyl]phenyl]sulfonyl-2-(2,2,2-trifluoroethoxy)benzene has a molecular weight of 436.43 g/mol, XLogP of 5.77, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(E)-2-(4-fluorophenyl)ethenyl]phenyl]sulfonyl-2-(2,2,2-trifluoroethoxy)benzene is sourced from PubChem (CID 21099394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).