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

C17H13F13S — CID 134248883

IUPAC1-ethenyl-2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctan-2-ylsulfanylmethyl)benzene
SMILESC=Cc1ccccc1CSC(C)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C17H13F13S/c1-3-10-6-4-5-7-11(10)8-31-9(2)12(18,19)13(20,21)14(22,23)15(24,25)16(26,27)17(28,29)30/h3-7,9H,1,8H2,2H3
InChIKeyZZZOIPXAVMEFCM-UHFFFAOYSA-N
MW496.33 g/mol
LogP7.69
Rot. Bonds9

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

1-ethenyl-2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctan-2-ylsulfanylmethyl)benzene (PubChem CID 134248883) has the molecular formula C17H13F13S and a molecular weight of 496.33 g/mol. Its IUPAC name is 1-ethenyl-2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctan-2-ylsulfanylmethyl)benzene.

Molecular Properties

Compound Name1-ethenyl-2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctan-2-ylsulfanylmethyl)benzene
PubChem CID134248883
Molecular FormulaC17H13F13S
Molecular Weight496.33 g/mol
Exact Mass496.05
IUPAC Name1-ethenyl-2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctan-2-ylsulfanylmethyl)benzene
SMILESC=Cc1ccccc1CSC(C)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C17H13F13S/c1-3-10-6-4-5-7-11(10)8-31-9(2)12(18,19)13(20,21)14(22,23)15(24,25)16(26,27)17(28,29)30/h3-7,9H,1,8H2,2H3
InChIKeyZZZOIPXAVMEFCM-UHFFFAOYSA-N
XLogP7.69
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.33
LogP ≤ 57.69
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-2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctan-2-ylsulfanylmethyl)benzene?
The IUPAC name of 1-ethenyl-2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctan-2-ylsulfanylmethyl)benzene (CID 134248883) is 1-ethenyl-2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctan-2-ylsulfanylmethyl)benzene.
What is the SMILES notation for 1-ethenyl-2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctan-2-ylsulfanylmethyl)benzene?
The canonical SMILES for 1-ethenyl-2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctan-2-ylsulfanylmethyl)benzene is C=Cc1ccccc1CSC(C)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 1-ethenyl-2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctan-2-ylsulfanylmethyl)benzene?
The InChIKey is ZZZOIPXAVMEFCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F13S/c1-3-10-6-4-5-7-11(10)8-31-9(2)12(18,19)13(20,21)14(22,23)15(24,25)16(26,27)17(28,29)30/h3-7,9H,1,8H2,2H3.
What are the key properties of 1-ethenyl-2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctan-2-ylsulfanylmethyl)benzene?
1-ethenyl-2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctan-2-ylsulfanylmethyl)benzene has a molecular weight of 496.33 g/mol, XLogP of 7.69, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethenyl-2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctan-2-ylsulfanylmethyl)benzene is sourced from PubChem (CID 134248883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).