(4-ethenylcyclohexa-2,4-dien-1-ylidene)methyl-tetrafluoro-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)-λ6-sulfane

C15H9F17S — CID 175102867

IUPAC(4-ethenylcyclohexa-2,4-dien-1-ylidene)methyl-tetrafluoro-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)-λ6-sulfane
SMILESC=CC1=CCC(=CS(F)(F)(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C=C1
InChIInChI=1S/C15H9F17S/c1-2-8-3-5-9(6-4-8)7-33(29,30,31,32)15(27,28)13(22,23)11(18,19)10(16,17)12(20,21)14(24,25)26/h2-5,7H,1,6H2
InChIKeyOKGPKPLXKBZLGB-UHFFFAOYSA-N
MW544.27 g/mol
LogP9.05
Rot. Bonds7

About (4-ethenylcyclohexa-2,4-dien-1-ylidene)methyl-tetrafluoro-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)-λ6-sulfane

(4-ethenylcyclohexa-2,4-dien-1-ylidene)methyl-tetrafluoro-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)-λ6-sulfane (PubChem CID 175102867) has the molecular formula C15H9F17S and a molecular weight of 544.27 g/mol. Its IUPAC name is (4-ethenylcyclohexa-2,4-dien-1-ylidene)methyl-tetrafluoro-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)-λ6-sulfane.

Molecular Properties

Compound Name(4-ethenylcyclohexa-2,4-dien-1-ylidene)methyl-tetrafluoro-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)-λ6-sulfane
PubChem CID175102867
Molecular FormulaC15H9F17S
Molecular Weight544.27 g/mol
Exact Mass544.02
IUPAC Name(4-ethenylcyclohexa-2,4-dien-1-ylidene)methyl-tetrafluoro-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)-λ6-sulfane
SMILESC=CC1=CCC(=CS(F)(F)(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C=C1
InChIInChI=1S/C15H9F17S/c1-2-8-3-5-9(6-4-8)7-33(29,30,31,32)15(27,28)13(22,23)11(18,19)10(16,17)12(20,21)14(24,25)26/h2-5,7H,1,6H2
InChIKeyOKGPKPLXKBZLGB-UHFFFAOYSA-N
XLogP9.05
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.27
LogP ≤ 59.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-ethenylcyclohexa-2,4-dien-1-ylidene)methyl-tetrafluoro-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)-λ6-sulfane?
The IUPAC name of (4-ethenylcyclohexa-2,4-dien-1-ylidene)methyl-tetrafluoro-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)-λ6-sulfane (CID 175102867) is (4-ethenylcyclohexa-2,4-dien-1-ylidene)methyl-tetrafluoro-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)-λ6-sulfane.
What is the SMILES notation for (4-ethenylcyclohexa-2,4-dien-1-ylidene)methyl-tetrafluoro-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)-λ6-sulfane?
The canonical SMILES for (4-ethenylcyclohexa-2,4-dien-1-ylidene)methyl-tetrafluoro-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)-λ6-sulfane is C=CC1=CCC(=CS(F)(F)(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C=C1.
What is the InChIKey of (4-ethenylcyclohexa-2,4-dien-1-ylidene)methyl-tetrafluoro-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)-λ6-sulfane?
The InChIKey is OKGPKPLXKBZLGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9F17S/c1-2-8-3-5-9(6-4-8)7-33(29,30,31,32)15(27,28)13(22,23)11(18,19)10(16,17)12(20,21)14(24,25)26/h2-5,7H,1,6H2.
What are the key properties of (4-ethenylcyclohexa-2,4-dien-1-ylidene)methyl-tetrafluoro-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)-λ6-sulfane?
(4-ethenylcyclohexa-2,4-dien-1-ylidene)methyl-tetrafluoro-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)-λ6-sulfane has a molecular weight of 544.27 g/mol, XLogP of 9.05, 7 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (4-ethenylcyclohexa-2,4-dien-1-ylidene)methyl-tetrafluoro-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)-λ6-sulfane is sourced from PubChem (CID 175102867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).