1-fluoro-4-[(E)-2-(4-methylsulfonylphenyl)-2-phenylethenyl]benzene

C21H17FO2S — CID 11291120

IUPAC1-fluoro-4-[(E)-2-(4-methylsulfonylphenyl)-2-phenylethenyl]benzene
SMILESCS(=O)(=O)c1ccc(/C(=C/c2ccc(F)cc2)c2ccccc2)cc1
InChIInChI=1S/C21H17FO2S/c1-25(23,24)20-13-9-18(10-14-20)21(17-5-3-2-4-6-17)15-16-7-11-19(22)12-8-16/h2-15H,1H3/b21-15+
InChIKeyBDWYSYFYONHNGL-RCCKNPSSSA-N
MW352.43 g/mol
LogP4.82
Rot. Bonds4

About 1-fluoro-4-[(E)-2-(4-methylsulfonylphenyl)-2-phenylethenyl]benzene

1-fluoro-4-[(E)-2-(4-methylsulfonylphenyl)-2-phenylethenyl]benzene (PubChem CID 11291120) has the molecular formula C21H17FO2S and a molecular weight of 352.43 g/mol. Its IUPAC name is 1-fluoro-4-[(E)-2-(4-methylsulfonylphenyl)-2-phenylethenyl]benzene.

Molecular Properties

Compound Name1-fluoro-4-[(E)-2-(4-methylsulfonylphenyl)-2-phenylethenyl]benzene
PubChem CID11291120
Molecular FormulaC21H17FO2S
Molecular Weight352.43 g/mol
Exact Mass352.09
IUPAC Name1-fluoro-4-[(E)-2-(4-methylsulfonylphenyl)-2-phenylethenyl]benzene
SMILESCS(=O)(=O)c1ccc(/C(=C/c2ccc(F)cc2)c2ccccc2)cc1
InChIInChI=1S/C21H17FO2S/c1-25(23,24)20-13-9-18(10-14-20)21(17-5-3-2-4-6-17)15-16-7-11-19(22)12-8-16/h2-15H,1H3/b21-15+
InChIKeyBDWYSYFYONHNGL-RCCKNPSSSA-N
XLogP4.82
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.43
LogP ≤ 54.82
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-[(E)-2-(4-methylsulfonylphenyl)-2-phenylethenyl]benzene?
The IUPAC name of 1-fluoro-4-[(E)-2-(4-methylsulfonylphenyl)-2-phenylethenyl]benzene (CID 11291120) is 1-fluoro-4-[(E)-2-(4-methylsulfonylphenyl)-2-phenylethenyl]benzene.
What is the SMILES notation for 1-fluoro-4-[(E)-2-(4-methylsulfonylphenyl)-2-phenylethenyl]benzene?
The canonical SMILES for 1-fluoro-4-[(E)-2-(4-methylsulfonylphenyl)-2-phenylethenyl]benzene is CS(=O)(=O)c1ccc(/C(=C/c2ccc(F)cc2)c2ccccc2)cc1.
What is the InChIKey of 1-fluoro-4-[(E)-2-(4-methylsulfonylphenyl)-2-phenylethenyl]benzene?
The InChIKey is BDWYSYFYONHNGL-RCCKNPSSSA-N. The full InChI is InChI=1S/C21H17FO2S/c1-25(23,24)20-13-9-18(10-14-20)21(17-5-3-2-4-6-17)15-16-7-11-19(22)12-8-16/h2-15H,1H3/b21-15+.
What are the key properties of 1-fluoro-4-[(E)-2-(4-methylsulfonylphenyl)-2-phenylethenyl]benzene?
1-fluoro-4-[(E)-2-(4-methylsulfonylphenyl)-2-phenylethenyl]benzene has a molecular weight of 352.43 g/mol, XLogP of 4.82, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-4-[(E)-2-(4-methylsulfonylphenyl)-2-phenylethenyl]benzene is sourced from PubChem (CID 11291120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).