1,1,1,2,2-pentafluoroethane;triethylsulfanium;tritetrafluoroborate

C8H16B3F17S-2 — CID 173032938

IUPAC1,1,1,2,2-pentafluoroethane;triethylsulfanium;tritetrafluoroborate
SMILESCC[S+](CC)CC.FC(F)C(F)(F)F.F[B-](F)(F)F.F[B-](F)(F)F.F[B-](F)(F)F
InChIInChI=1S/C6H15S.C2HF5.3BF4/c1-4-7(5-2)6-3;3-1(4)2(5,6)7;3*2-1(3,4)5/h4-6H2,1-3H3;1H;;;/q+1;;3*-1
InChIKeyOAEVAWYJCFHVAC-UHFFFAOYSA-N
MW499.69 g/mol
LogP7.38
Rot. Bonds3

About 1,1,1,2,2-pentafluoroethane;triethylsulfanium;tritetrafluoroborate

1,1,1,2,2-pentafluoroethane;triethylsulfanium;tritetrafluoroborate (PubChem CID 173032938) has the molecular formula C8H16B3F17S-2 and a molecular weight of 499.69 g/mol. Its IUPAC name is 1,1,1,2,2-pentafluoroethane;triethylsulfanium;tritetrafluoroborate.

Molecular Properties

Compound Name1,1,1,2,2-pentafluoroethane;triethylsulfanium;tritetrafluoroborate
PubChem CID173032938
Molecular FormulaC8H16B3F17S-2
Molecular Weight499.69 g/mol
Exact Mass500.10
IUPAC Name1,1,1,2,2-pentafluoroethane;triethylsulfanium;tritetrafluoroborate
SMILESCC[S+](CC)CC.FC(F)C(F)(F)F.F[B-](F)(F)F.F[B-](F)(F)F.F[B-](F)(F)F
InChIInChI=1S/C6H15S.C2HF5.3BF4/c1-4-7(5-2)6-3;3-1(4)2(5,6)7;3*2-1(3,4)5/h4-6H2,1-3H3;1H;;;/q+1;;3*-1
InChIKeyOAEVAWYJCFHVAC-UHFFFAOYSA-N
XLogP7.38
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.69
LogP ≤ 57.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,1,1,2,2-pentafluoroethane;triethylsulfanium;tritetrafluoroborate?
The IUPAC name of 1,1,1,2,2-pentafluoroethane;triethylsulfanium;tritetrafluoroborate (CID 173032938) is 1,1,1,2,2-pentafluoroethane;triethylsulfanium;tritetrafluoroborate.
What is the SMILES notation for 1,1,1,2,2-pentafluoroethane;triethylsulfanium;tritetrafluoroborate?
The canonical SMILES for 1,1,1,2,2-pentafluoroethane;triethylsulfanium;tritetrafluoroborate is CC[S+](CC)CC.FC(F)C(F)(F)F.F[B-](F)(F)F.F[B-](F)(F)F.F[B-](F)(F)F.
What is the InChIKey of 1,1,1,2,2-pentafluoroethane;triethylsulfanium;tritetrafluoroborate?
The InChIKey is OAEVAWYJCFHVAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H15S.C2HF5.3BF4/c1-4-7(5-2)6-3;3-1(4)2(5,6)7;3*2-1(3,4)5/h4-6H2,1-3H3;1H;;;/q+1;;3*-1.
What are the key properties of 1,1,1,2,2-pentafluoroethane;triethylsulfanium;tritetrafluoroborate?
1,1,1,2,2-pentafluoroethane;triethylsulfanium;tritetrafluoroborate has a molecular weight of 499.69 g/mol, XLogP of 7.38, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,2,2-pentafluoroethane;triethylsulfanium;tritetrafluoroborate is sourced from PubChem (CID 173032938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).