(5-methyldibenzothiophen-5-yl) trifluoromethanesulfonate

C14H11F3O3S2 — CID 15369668

IUPAC(5-methyldibenzothiophen-5-yl) trifluoromethanesulfonate
SMILESCS1(OS(=O)(=O)C(F)(F)F)c2ccccc2-c2ccccc21
InChIInChI=1S/C14H11F3O3S2/c1-21(20-22(18,19)14(15,16)17)12-8-4-2-6-10(12)11-7-3-5-9-13(11)21/h2-9H,1H3
InChIKeyBLWIBKJIFKOMTR-UHFFFAOYSA-N
MW348.37 g/mol
LogP4.30
Rot. Bonds2

About (5-methyldibenzothiophen-5-yl) trifluoromethanesulfonate

(5-methyldibenzothiophen-5-yl) trifluoromethanesulfonate (PubChem CID 15369668) has the molecular formula C14H11F3O3S2 and a molecular weight of 348.37 g/mol. Its IUPAC name is (5-methyldibenzothiophen-5-yl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(5-methyldibenzothiophen-5-yl) trifluoromethanesulfonate
PubChem CID15369668
Molecular FormulaC14H11F3O3S2
Molecular Weight348.37 g/mol
Exact Mass348.01
IUPAC Name(5-methyldibenzothiophen-5-yl) trifluoromethanesulfonate
SMILESCS1(OS(=O)(=O)C(F)(F)F)c2ccccc2-c2ccccc21
InChIInChI=1S/C14H11F3O3S2/c1-21(20-22(18,19)14(15,16)17)12-8-4-2-6-10(12)11-7-3-5-9-13(11)21/h2-9H,1H3
InChIKeyBLWIBKJIFKOMTR-UHFFFAOYSA-N
XLogP4.30
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.37
LogP ≤ 54.30
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-methyldibenzothiophen-5-yl) trifluoromethanesulfonate?
The IUPAC name of (5-methyldibenzothiophen-5-yl) trifluoromethanesulfonate (CID 15369668) is (5-methyldibenzothiophen-5-yl) trifluoromethanesulfonate.
What is the SMILES notation for (5-methyldibenzothiophen-5-yl) trifluoromethanesulfonate?
The canonical SMILES for (5-methyldibenzothiophen-5-yl) trifluoromethanesulfonate is CS1(OS(=O)(=O)C(F)(F)F)c2ccccc2-c2ccccc21.
What is the InChIKey of (5-methyldibenzothiophen-5-yl) trifluoromethanesulfonate?
The InChIKey is BLWIBKJIFKOMTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11F3O3S2/c1-21(20-22(18,19)14(15,16)17)12-8-4-2-6-10(12)11-7-3-5-9-13(11)21/h2-9H,1H3.
What are the key properties of (5-methyldibenzothiophen-5-yl) trifluoromethanesulfonate?
(5-methyldibenzothiophen-5-yl) trifluoromethanesulfonate has a molecular weight of 348.37 g/mol, XLogP of 4.30, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methyldibenzothiophen-5-yl) trifluoromethanesulfonate is sourced from PubChem (CID 15369668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).