6,6-bis(4-fluorophenyl)-5-(4-methylsulfonylphenyl)hex-5-en-1-ol

C25H24F2O3S — CID 155568868

IUPAC6,6-bis(4-fluorophenyl)-5-(4-methylsulfonylphenyl)hex-5-en-1-ol
SMILESCS(=O)(=O)c1ccc(C(CCCCO)=C(c2ccc(F)cc2)c2ccc(F)cc2)cc1
InChIInChI=1S/C25H24F2O3S/c1-31(29,30)23-15-9-18(10-16-23)24(4-2-3-17-28)25(19-5-11-21(26)12-6-19)20-7-13-22(27)14-8-20/h5-16,28H,2-4,17H2,1H3
InChIKeyFWLJYLWGRSXVPM-UHFFFAOYSA-N
MW442.53 g/mol
LogP5.49
Rot. Bonds8

About 6,6-bis(4-fluorophenyl)-5-(4-methylsulfonylphenyl)hex-5-en-1-ol

6,6-bis(4-fluorophenyl)-5-(4-methylsulfonylphenyl)hex-5-en-1-ol (PubChem CID 155568868) has the molecular formula C25H24F2O3S and a molecular weight of 442.53 g/mol. Its IUPAC name is 6,6-bis(4-fluorophenyl)-5-(4-methylsulfonylphenyl)hex-5-en-1-ol.

Molecular Properties

Compound Name6,6-bis(4-fluorophenyl)-5-(4-methylsulfonylphenyl)hex-5-en-1-ol
PubChem CID155568868
Molecular FormulaC25H24F2O3S
Molecular Weight442.53 g/mol
Exact Mass442.14
IUPAC Name6,6-bis(4-fluorophenyl)-5-(4-methylsulfonylphenyl)hex-5-en-1-ol
SMILESCS(=O)(=O)c1ccc(C(CCCCO)=C(c2ccc(F)cc2)c2ccc(F)cc2)cc1
InChIInChI=1S/C25H24F2O3S/c1-31(29,30)23-15-9-18(10-16-23)24(4-2-3-17-28)25(19-5-11-21(26)12-6-19)20-7-13-22(27)14-8-20/h5-16,28H,2-4,17H2,1H3
InChIKeyFWLJYLWGRSXVPM-UHFFFAOYSA-N
XLogP5.49
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.53
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6,6-bis(4-fluorophenyl)-5-(4-methylsulfonylphenyl)hex-5-en-1-ol?
The IUPAC name of 6,6-bis(4-fluorophenyl)-5-(4-methylsulfonylphenyl)hex-5-en-1-ol (CID 155568868) is 6,6-bis(4-fluorophenyl)-5-(4-methylsulfonylphenyl)hex-5-en-1-ol.
What is the SMILES notation for 6,6-bis(4-fluorophenyl)-5-(4-methylsulfonylphenyl)hex-5-en-1-ol?
The canonical SMILES for 6,6-bis(4-fluorophenyl)-5-(4-methylsulfonylphenyl)hex-5-en-1-ol is CS(=O)(=O)c1ccc(C(CCCCO)=C(c2ccc(F)cc2)c2ccc(F)cc2)cc1.
What is the InChIKey of 6,6-bis(4-fluorophenyl)-5-(4-methylsulfonylphenyl)hex-5-en-1-ol?
The InChIKey is FWLJYLWGRSXVPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F2O3S/c1-31(29,30)23-15-9-18(10-16-23)24(4-2-3-17-28)25(19-5-11-21(26)12-6-19)20-7-13-22(27)14-8-20/h5-16,28H,2-4,17H2,1H3.
What are the key properties of 6,6-bis(4-fluorophenyl)-5-(4-methylsulfonylphenyl)hex-5-en-1-ol?
6,6-bis(4-fluorophenyl)-5-(4-methylsulfonylphenyl)hex-5-en-1-ol has a molecular weight of 442.53 g/mol, XLogP of 5.49, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6-bis(4-fluorophenyl)-5-(4-methylsulfonylphenyl)hex-5-en-1-ol is sourced from PubChem (CID 155568868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).