[3,7-difluoro-5-(1,1,2,2,2-pentafluoroethyl)dibenzothiophen-5-yl] trifluoromethanesulfonate

C15H6F10O3S2 — CID 135083139

IUPAC[3,7-difluoro-5-(1,1,2,2,2-pentafluoroethyl)dibenzothiophen-5-yl] trifluoromethanesulfonate
SMILESO=S(=O)(OS1(C(F)(F)C(F)(F)F)c2cc(F)ccc2-c2ccc(F)cc21)C(F)(F)F
InChIInChI=1S/C15H6F10O3S2/c16-7-1-3-9-10-4-2-8(17)6-12(10)29(11(9)5-7,14(21,22)13(18,19)20)28-30(26,27)15(23,24)25/h1-6H
InChIKeyGBVBNSPWFCDSCZ-UHFFFAOYSA-N
MW488.32 g/mol
LogP6.10
Rot. Bonds3

About [3,7-difluoro-5-(1,1,2,2,2-pentafluoroethyl)dibenzothiophen-5-yl] trifluoromethanesulfonate

[3,7-difluoro-5-(1,1,2,2,2-pentafluoroethyl)dibenzothiophen-5-yl] trifluoromethanesulfonate (PubChem CID 135083139) has the molecular formula C15H6F10O3S2 and a molecular weight of 488.32 g/mol. Its IUPAC name is [3,7-difluoro-5-(1,1,2,2,2-pentafluoroethyl)dibenzothiophen-5-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[3,7-difluoro-5-(1,1,2,2,2-pentafluoroethyl)dibenzothiophen-5-yl] trifluoromethanesulfonate
PubChem CID135083139
Molecular FormulaC15H6F10O3S2
Molecular Weight488.32 g/mol
Exact Mass487.96
IUPAC Name[3,7-difluoro-5-(1,1,2,2,2-pentafluoroethyl)dibenzothiophen-5-yl] trifluoromethanesulfonate
SMILESO=S(=O)(OS1(C(F)(F)C(F)(F)F)c2cc(F)ccc2-c2ccc(F)cc21)C(F)(F)F
InChIInChI=1S/C15H6F10O3S2/c16-7-1-3-9-10-4-2-8(17)6-12(10)29(11(9)5-7,14(21,22)13(18,19)20)28-30(26,27)15(23,24)25/h1-6H
InChIKeyGBVBNSPWFCDSCZ-UHFFFAOYSA-N
XLogP6.10
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.32
LogP ≤ 56.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3,7-difluoro-5-(1,1,2,2,2-pentafluoroethyl)dibenzothiophen-5-yl] trifluoromethanesulfonate?
The IUPAC name of [3,7-difluoro-5-(1,1,2,2,2-pentafluoroethyl)dibenzothiophen-5-yl] trifluoromethanesulfonate (CID 135083139) is [3,7-difluoro-5-(1,1,2,2,2-pentafluoroethyl)dibenzothiophen-5-yl] trifluoromethanesulfonate.
What is the SMILES notation for [3,7-difluoro-5-(1,1,2,2,2-pentafluoroethyl)dibenzothiophen-5-yl] trifluoromethanesulfonate?
The canonical SMILES for [3,7-difluoro-5-(1,1,2,2,2-pentafluoroethyl)dibenzothiophen-5-yl] trifluoromethanesulfonate is O=S(=O)(OS1(C(F)(F)C(F)(F)F)c2cc(F)ccc2-c2ccc(F)cc21)C(F)(F)F.
What is the InChIKey of [3,7-difluoro-5-(1,1,2,2,2-pentafluoroethyl)dibenzothiophen-5-yl] trifluoromethanesulfonate?
The InChIKey is GBVBNSPWFCDSCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H6F10O3S2/c16-7-1-3-9-10-4-2-8(17)6-12(10)29(11(9)5-7,14(21,22)13(18,19)20)28-30(26,27)15(23,24)25/h1-6H.
What are the key properties of [3,7-difluoro-5-(1,1,2,2,2-pentafluoroethyl)dibenzothiophen-5-yl] trifluoromethanesulfonate?
[3,7-difluoro-5-(1,1,2,2,2-pentafluoroethyl)dibenzothiophen-5-yl] trifluoromethanesulfonate has a molecular weight of 488.32 g/mol, XLogP of 6.10, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3,7-difluoro-5-(1,1,2,2,2-pentafluoroethyl)dibenzothiophen-5-yl] trifluoromethanesulfonate is sourced from PubChem (CID 135083139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).