1-fluoro-4-[1-(4-fluorophenyl)-2-(4-methylsulfonylphenyl)hex-1-enyl]benzene

C25H24F2O2S — CID 155566376

IUPAC1-fluoro-4-[1-(4-fluorophenyl)-2-(4-methylsulfonylphenyl)hex-1-enyl]benzene
SMILESCCCCC(=C(c1ccc(F)cc1)c1ccc(F)cc1)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C25H24F2O2S/c1-3-4-5-24(18-10-16-23(17-11-18)30(2,28)29)25(19-6-12-21(26)13-7-19)20-8-14-22(27)15-9-20/h6-17H,3-5H2,1-2H3
InChIKeyYUFXJRRSEJOSFN-UHFFFAOYSA-N
MW426.53 g/mol
LogP6.52
Rot. Bonds7

About 1-fluoro-4-[1-(4-fluorophenyl)-2-(4-methylsulfonylphenyl)hex-1-enyl]benzene

1-fluoro-4-[1-(4-fluorophenyl)-2-(4-methylsulfonylphenyl)hex-1-enyl]benzene (PubChem CID 155566376) has the molecular formula C25H24F2O2S and a molecular weight of 426.53 g/mol. Its IUPAC name is 1-fluoro-4-[1-(4-fluorophenyl)-2-(4-methylsulfonylphenyl)hex-1-enyl]benzene.

Molecular Properties

Compound Name1-fluoro-4-[1-(4-fluorophenyl)-2-(4-methylsulfonylphenyl)hex-1-enyl]benzene
PubChem CID155566376
Molecular FormulaC25H24F2O2S
Molecular Weight426.53 g/mol
Exact Mass426.15
IUPAC Name1-fluoro-4-[1-(4-fluorophenyl)-2-(4-methylsulfonylphenyl)hex-1-enyl]benzene
SMILESCCCCC(=C(c1ccc(F)cc1)c1ccc(F)cc1)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C25H24F2O2S/c1-3-4-5-24(18-10-16-23(17-11-18)30(2,28)29)25(19-6-12-21(26)13-7-19)20-8-14-22(27)15-9-20/h6-17H,3-5H2,1-2H3
InChIKeyYUFXJRRSEJOSFN-UHFFFAOYSA-N
XLogP6.52
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.53
LogP ≤ 56.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-fluoro-4-[1-(4-fluorophenyl)-2-(4-methylsulfonylphenyl)hex-1-enyl]benzene?
The IUPAC name of 1-fluoro-4-[1-(4-fluorophenyl)-2-(4-methylsulfonylphenyl)hex-1-enyl]benzene (CID 155566376) is 1-fluoro-4-[1-(4-fluorophenyl)-2-(4-methylsulfonylphenyl)hex-1-enyl]benzene.
What is the SMILES notation for 1-fluoro-4-[1-(4-fluorophenyl)-2-(4-methylsulfonylphenyl)hex-1-enyl]benzene?
The canonical SMILES for 1-fluoro-4-[1-(4-fluorophenyl)-2-(4-methylsulfonylphenyl)hex-1-enyl]benzene is CCCCC(=C(c1ccc(F)cc1)c1ccc(F)cc1)c1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of 1-fluoro-4-[1-(4-fluorophenyl)-2-(4-methylsulfonylphenyl)hex-1-enyl]benzene?
The InChIKey is YUFXJRRSEJOSFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F2O2S/c1-3-4-5-24(18-10-16-23(17-11-18)30(2,28)29)25(19-6-12-21(26)13-7-19)20-8-14-22(27)15-9-20/h6-17H,3-5H2,1-2H3.
What are the key properties of 1-fluoro-4-[1-(4-fluorophenyl)-2-(4-methylsulfonylphenyl)hex-1-enyl]benzene?
1-fluoro-4-[1-(4-fluorophenyl)-2-(4-methylsulfonylphenyl)hex-1-enyl]benzene has a molecular weight of 426.53 g/mol, XLogP of 6.52, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-4-[1-(4-fluorophenyl)-2-(4-methylsulfonylphenyl)hex-1-enyl]benzene is sourced from PubChem (CID 155566376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).