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

C14H9F5O3S2 — CID 169493076

IUPAC[5-(difluoromethyl)dibenzothiophen-5-yl] trifluoromethanesulfonate
SMILESO=S(=O)(OS1(C(F)F)c2ccccc2-c2ccccc21)C(F)(F)F
InChIInChI=1S/C14H9F5O3S2/c15-13(16)23(22-24(20,21)14(17,18)19)11-7-3-1-5-9(11)10-6-2-4-8-12(10)23/h1-8,13H
InChIKeyOCZSBZVVWHGFET-UHFFFAOYSA-N
MW384.35 g/mol
LogP4.89
Rot. Bonds3

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

[5-(difluoromethyl)dibenzothiophen-5-yl] trifluoromethanesulfonate (PubChem CID 169493076) has the molecular formula C14H9F5O3S2 and a molecular weight of 384.35 g/mol. Its IUPAC name is [5-(difluoromethyl)dibenzothiophen-5-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[5-(difluoromethyl)dibenzothiophen-5-yl] trifluoromethanesulfonate
PubChem CID169493076
Molecular FormulaC14H9F5O3S2
Molecular Weight384.35 g/mol
Exact Mass383.99
IUPAC Name[5-(difluoromethyl)dibenzothiophen-5-yl] trifluoromethanesulfonate
SMILESO=S(=O)(OS1(C(F)F)c2ccccc2-c2ccccc21)C(F)(F)F
InChIInChI=1S/C14H9F5O3S2/c15-13(16)23(22-24(20,21)14(17,18)19)11-7-3-1-5-9(11)10-6-2-4-8-12(10)23/h1-8,13H
InChIKeyOCZSBZVVWHGFET-UHFFFAOYSA-N
XLogP4.89
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.35
LogP ≤ 54.89
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-(difluoromethyl)dibenzothiophen-5-yl] trifluoromethanesulfonate?
The IUPAC name of [5-(difluoromethyl)dibenzothiophen-5-yl] trifluoromethanesulfonate (CID 169493076) is [5-(difluoromethyl)dibenzothiophen-5-yl] trifluoromethanesulfonate.
What is the SMILES notation for [5-(difluoromethyl)dibenzothiophen-5-yl] trifluoromethanesulfonate?
The canonical SMILES for [5-(difluoromethyl)dibenzothiophen-5-yl] trifluoromethanesulfonate is O=S(=O)(OS1(C(F)F)c2ccccc2-c2ccccc21)C(F)(F)F.
What is the InChIKey of [5-(difluoromethyl)dibenzothiophen-5-yl] trifluoromethanesulfonate?
The InChIKey is OCZSBZVVWHGFET-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9F5O3S2/c15-13(16)23(22-24(20,21)14(17,18)19)11-7-3-1-5-9(11)10-6-2-4-8-12(10)23/h1-8,13H.
What are the key properties of [5-(difluoromethyl)dibenzothiophen-5-yl] trifluoromethanesulfonate?
[5-(difluoromethyl)dibenzothiophen-5-yl] trifluoromethanesulfonate has a molecular weight of 384.35 g/mol, XLogP of 4.89, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(difluoromethyl)dibenzothiophen-5-yl] trifluoromethanesulfonate is sourced from PubChem (CID 169493076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).