1-ethenyl-3-(1,1,1,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctan-2-ylsulfanylmethyl)benzene

C17H9F17S — CID 150192117

IUPAC1-ethenyl-3-(1,1,1,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctan-2-ylsulfanylmethyl)benzene
SMILESC=Cc1cccc(CSC(F)(C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1
InChIInChI=1S/C17H9F17S/c1-2-8-4-3-5-9(6-8)7-35-15(28,17(32,33)34)13(24,25)11(20,21)10(18,19)12(22,23)14(26,27)16(29,30)31/h2-6H,1,7H2
InChIKeyFNQWTXXYHSOEKI-UHFFFAOYSA-N
MW568.29 g/mol
LogP8.53
Rot. Bonds9

About 1-ethenyl-3-(1,1,1,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctan-2-ylsulfanylmethyl)benzene

1-ethenyl-3-(1,1,1,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctan-2-ylsulfanylmethyl)benzene (PubChem CID 150192117) has the molecular formula C17H9F17S and a molecular weight of 568.29 g/mol. Its IUPAC name is 1-ethenyl-3-(1,1,1,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctan-2-ylsulfanylmethyl)benzene.

Molecular Properties

Compound Name1-ethenyl-3-(1,1,1,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctan-2-ylsulfanylmethyl)benzene
PubChem CID150192117
Molecular FormulaC17H9F17S
Molecular Weight568.29 g/mol
Exact Mass568.02
IUPAC Name1-ethenyl-3-(1,1,1,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctan-2-ylsulfanylmethyl)benzene
SMILESC=Cc1cccc(CSC(F)(C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1
InChIInChI=1S/C17H9F17S/c1-2-8-4-3-5-9(6-8)7-35-15(28,17(32,33)34)13(24,25)11(20,21)10(18,19)12(22,23)14(26,27)16(29,30)31/h2-6H,1,7H2
InChIKeyFNQWTXXYHSOEKI-UHFFFAOYSA-N
XLogP8.53
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.29
LogP ≤ 58.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 1-ethenyl-3-(1,1,1,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctan-2-ylsulfanylmethyl)benzene?
The IUPAC name of 1-ethenyl-3-(1,1,1,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctan-2-ylsulfanylmethyl)benzene (CID 150192117) is 1-ethenyl-3-(1,1,1,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctan-2-ylsulfanylmethyl)benzene.
What is the SMILES notation for 1-ethenyl-3-(1,1,1,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctan-2-ylsulfanylmethyl)benzene?
The canonical SMILES for 1-ethenyl-3-(1,1,1,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctan-2-ylsulfanylmethyl)benzene is C=Cc1cccc(CSC(F)(C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1.
What is the InChIKey of 1-ethenyl-3-(1,1,1,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctan-2-ylsulfanylmethyl)benzene?
The InChIKey is FNQWTXXYHSOEKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H9F17S/c1-2-8-4-3-5-9(6-8)7-35-15(28,17(32,33)34)13(24,25)11(20,21)10(18,19)12(22,23)14(26,27)16(29,30)31/h2-6H,1,7H2.
What are the key properties of 1-ethenyl-3-(1,1,1,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctan-2-ylsulfanylmethyl)benzene?
1-ethenyl-3-(1,1,1,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctan-2-ylsulfanylmethyl)benzene has a molecular weight of 568.29 g/mol, XLogP of 8.53, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethenyl-3-(1,1,1,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctan-2-ylsulfanylmethyl)benzene is sourced from PubChem (CID 150192117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).