[5-(trifluoromethyl)dibenzothiophen-5-yl] trifluoromethanesulfonate

C14H8F6O3S2 — CID 14617688

IUPAC[5-(trifluoromethyl)dibenzothiophen-5-yl] trifluoromethanesulfonate
SMILESO=S(=O)(OS1(C(F)(F)F)c2ccccc2-c2ccccc21)C(F)(F)F
InChIInChI=1S/C14H8F6O3S2/c15-13(16,17)24(23-25(21,22)14(18,19)20)11-7-3-1-5-9(11)10-6-2-4-8-12(10)24/h1-8H
InChIKeyZSSONSHFKDAWTN-UHFFFAOYSA-N
MW402.34 g/mol
LogP5.19
Rot. Bonds2

About [5-(trifluoromethyl)dibenzothiophen-5-yl] trifluoromethanesulfonate

[5-(trifluoromethyl)dibenzothiophen-5-yl] trifluoromethanesulfonate (PubChem CID 14617688) has the molecular formula C14H8F6O3S2 and a molecular weight of 402.34 g/mol. Its IUPAC name is [5-(trifluoromethyl)dibenzothiophen-5-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[5-(trifluoromethyl)dibenzothiophen-5-yl] trifluoromethanesulfonate
PubChem CID14617688
Molecular FormulaC14H8F6O3S2
Molecular Weight402.34 g/mol
Exact Mass401.98
IUPAC Name[5-(trifluoromethyl)dibenzothiophen-5-yl] trifluoromethanesulfonate
SMILESO=S(=O)(OS1(C(F)(F)F)c2ccccc2-c2ccccc21)C(F)(F)F
InChIInChI=1S/C14H8F6O3S2/c15-13(16,17)24(23-25(21,22)14(18,19)20)11-7-3-1-5-9(11)10-6-2-4-8-12(10)24/h1-8H
InChIKeyZSSONSHFKDAWTN-UHFFFAOYSA-N
XLogP5.19
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.34
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [5-(trifluoromethyl)dibenzothiophen-5-yl] trifluoromethanesulfonate?
The IUPAC name of [5-(trifluoromethyl)dibenzothiophen-5-yl] trifluoromethanesulfonate (CID 14617688) is [5-(trifluoromethyl)dibenzothiophen-5-yl] trifluoromethanesulfonate.
What is the SMILES notation for [5-(trifluoromethyl)dibenzothiophen-5-yl] trifluoromethanesulfonate?
The canonical SMILES for [5-(trifluoromethyl)dibenzothiophen-5-yl] trifluoromethanesulfonate is O=S(=O)(OS1(C(F)(F)F)c2ccccc2-c2ccccc21)C(F)(F)F.
What is the InChIKey of [5-(trifluoromethyl)dibenzothiophen-5-yl] trifluoromethanesulfonate?
The InChIKey is ZSSONSHFKDAWTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8F6O3S2/c15-13(16,17)24(23-25(21,22)14(18,19)20)11-7-3-1-5-9(11)10-6-2-4-8-12(10)24/h1-8H.
What are the key properties of [5-(trifluoromethyl)dibenzothiophen-5-yl] trifluoromethanesulfonate?
[5-(trifluoromethyl)dibenzothiophen-5-yl] trifluoromethanesulfonate has a molecular weight of 402.34 g/mol, XLogP of 5.19, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(trifluoromethyl)dibenzothiophen-5-yl] trifluoromethanesulfonate is sourced from PubChem (CID 14617688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).