[4-[4-[4-(1,2-difluorohexa-1,5-dienyl)phenyl]-2,6-difluorophenyl]-2,6-difluorophenyl]-pentafluoro-λ6-sulfane

C24H15F11S — CID 123767063

IUPAC[4-[4-[4-(1,2-difluorohexa-1,5-dienyl)phenyl]-2,6-difluorophenyl]-2,6-difluorophenyl]-pentafluoro-λ6-sulfane
SMILESC=CCCC(F)=C(F)c1ccc(-c2cc(F)c(-c3cc(F)c(S(F)(F)(F)(F)F)c(F)c3)c(F)c2)cc1
InChIInChI=1S/C24H15F11S/c1-2-3-4-17(25)23(30)14-7-5-13(6-8-14)15-9-18(26)22(19(27)10-15)16-11-20(28)24(21(29)12-16)36(31,32,33,34)35/h2,5-12H,1,3-4H2
InChIKeyJVUZKNMBIZLHLT-UHFFFAOYSA-N
MW544.43 g/mol
LogP10.81
Rot. Bonds7

About [4-[4-[4-(1,2-difluorohexa-1,5-dienyl)phenyl]-2,6-difluorophenyl]-2,6-difluorophenyl]-pentafluoro-λ6-sulfane

[4-[4-[4-(1,2-difluorohexa-1,5-dienyl)phenyl]-2,6-difluorophenyl]-2,6-difluorophenyl]-pentafluoro-λ6-sulfane (PubChem CID 123767063) has the molecular formula C24H15F11S and a molecular weight of 544.43 g/mol. Its IUPAC name is [4-[4-[4-(1,2-difluorohexa-1,5-dienyl)phenyl]-2,6-difluorophenyl]-2,6-difluorophenyl]-pentafluoro-λ6-sulfane.

Molecular Properties

Compound Name[4-[4-[4-(1,2-difluorohexa-1,5-dienyl)phenyl]-2,6-difluorophenyl]-2,6-difluorophenyl]-pentafluoro-λ6-sulfane
PubChem CID123767063
Molecular FormulaC24H15F11S
Molecular Weight544.43 g/mol
Exact Mass544.07
IUPAC Name[4-[4-[4-(1,2-difluorohexa-1,5-dienyl)phenyl]-2,6-difluorophenyl]-2,6-difluorophenyl]-pentafluoro-λ6-sulfane
SMILESC=CCCC(F)=C(F)c1ccc(-c2cc(F)c(-c3cc(F)c(S(F)(F)(F)(F)F)c(F)c3)c(F)c2)cc1
InChIInChI=1S/C24H15F11S/c1-2-3-4-17(25)23(30)14-7-5-13(6-8-14)15-9-18(26)22(19(27)10-15)16-11-20(28)24(21(29)12-16)36(31,32,33,34)35/h2,5-12H,1,3-4H2
InChIKeyJVUZKNMBIZLHLT-UHFFFAOYSA-N
XLogP10.81
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.43
LogP ≤ 510.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[4-[4-(1,2-difluorohexa-1,5-dienyl)phenyl]-2,6-difluorophenyl]-2,6-difluorophenyl]-pentafluoro-λ6-sulfane?
The IUPAC name of [4-[4-[4-(1,2-difluorohexa-1,5-dienyl)phenyl]-2,6-difluorophenyl]-2,6-difluorophenyl]-pentafluoro-λ6-sulfane (CID 123767063) is [4-[4-[4-(1,2-difluorohexa-1,5-dienyl)phenyl]-2,6-difluorophenyl]-2,6-difluorophenyl]-pentafluoro-λ6-sulfane.
What is the SMILES notation for [4-[4-[4-(1,2-difluorohexa-1,5-dienyl)phenyl]-2,6-difluorophenyl]-2,6-difluorophenyl]-pentafluoro-λ6-sulfane?
The canonical SMILES for [4-[4-[4-(1,2-difluorohexa-1,5-dienyl)phenyl]-2,6-difluorophenyl]-2,6-difluorophenyl]-pentafluoro-λ6-sulfane is C=CCCC(F)=C(F)c1ccc(-c2cc(F)c(-c3cc(F)c(S(F)(F)(F)(F)F)c(F)c3)c(F)c2)cc1.
What is the InChIKey of [4-[4-[4-(1,2-difluorohexa-1,5-dienyl)phenyl]-2,6-difluorophenyl]-2,6-difluorophenyl]-pentafluoro-λ6-sulfane?
The InChIKey is JVUZKNMBIZLHLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H15F11S/c1-2-3-4-17(25)23(30)14-7-5-13(6-8-14)15-9-18(26)22(19(27)10-15)16-11-20(28)24(21(29)12-16)36(31,32,33,34)35/h2,5-12H,1,3-4H2.
What are the key properties of [4-[4-[4-(1,2-difluorohexa-1,5-dienyl)phenyl]-2,6-difluorophenyl]-2,6-difluorophenyl]-pentafluoro-λ6-sulfane?
[4-[4-[4-(1,2-difluorohexa-1,5-dienyl)phenyl]-2,6-difluorophenyl]-2,6-difluorophenyl]-pentafluoro-λ6-sulfane has a molecular weight of 544.43 g/mol, XLogP of 10.81, 7 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[4-(1,2-difluorohexa-1,5-dienyl)phenyl]-2,6-difluorophenyl]-2,6-difluorophenyl]-pentafluoro-λ6-sulfane is sourced from PubChem (CID 123767063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).