dibenzothiophen-1-yl trifluoromethanesulfonate

C13H7F3O3S2 — CID 129100601

IUPACdibenzothiophen-1-yl trifluoromethanesulfonate
SMILESO=S(=O)(Oc1cccc2sc3ccccc3c12)C(F)(F)F
InChIInChI=1S/C13H7F3O3S2/c14-13(15,16)21(17,18)19-9-5-3-7-11-12(9)8-4-1-2-6-10(8)20-11/h1-7H
InChIKeyOYPJIOMJXVRZIJ-UHFFFAOYSA-N
MW332.32 g/mol
LogP4.28
Rot. Bonds2

About dibenzothiophen-1-yl trifluoromethanesulfonate

dibenzothiophen-1-yl trifluoromethanesulfonate (PubChem CID 129100601) has the molecular formula C13H7F3O3S2 and a molecular weight of 332.32 g/mol. Its IUPAC name is dibenzothiophen-1-yl trifluoromethanesulfonate.

Molecular Properties

Compound Namedibenzothiophen-1-yl trifluoromethanesulfonate
PubChem CID129100601
Molecular FormulaC13H7F3O3S2
Molecular Weight332.32 g/mol
Exact Mass331.98
IUPAC Namedibenzothiophen-1-yl trifluoromethanesulfonate
SMILESO=S(=O)(Oc1cccc2sc3ccccc3c12)C(F)(F)F
InChIInChI=1S/C13H7F3O3S2/c14-13(15,16)21(17,18)19-9-5-3-7-11-12(9)8-4-1-2-6-10(8)20-11/h1-7H
InChIKeyOYPJIOMJXVRZIJ-UHFFFAOYSA-N
XLogP4.28
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.32
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dibenzothiophen-1-yl trifluoromethanesulfonate?
The IUPAC name of dibenzothiophen-1-yl trifluoromethanesulfonate (CID 129100601) is dibenzothiophen-1-yl trifluoromethanesulfonate.
What is the SMILES notation for dibenzothiophen-1-yl trifluoromethanesulfonate?
The canonical SMILES for dibenzothiophen-1-yl trifluoromethanesulfonate is O=S(=O)(Oc1cccc2sc3ccccc3c12)C(F)(F)F.
What is the InChIKey of dibenzothiophen-1-yl trifluoromethanesulfonate?
The InChIKey is OYPJIOMJXVRZIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7F3O3S2/c14-13(15,16)21(17,18)19-9-5-3-7-11-12(9)8-4-1-2-6-10(8)20-11/h1-7H.
What are the key properties of dibenzothiophen-1-yl trifluoromethanesulfonate?
dibenzothiophen-1-yl trifluoromethanesulfonate has a molecular weight of 332.32 g/mol, XLogP of 4.28, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dibenzothiophen-1-yl trifluoromethanesulfonate is sourced from PubChem (CID 129100601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).