trifluoromethanesulfonic acid;xanthen-9-one

C14H9F3O5S — CID 161488852

IUPACtrifluoromethanesulfonic acid;xanthen-9-one
SMILESO=S(=O)(O)C(F)(F)F.O=c1c2ccccc2oc2ccccc12
InChIInChI=1S/C13H8O2.CHF3O3S/c14-13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13;2-1(3,4)8(5,6)7/h1-8H;(H,5,6,7)
InChIKeyWFIKUFWAUNLHPN-UHFFFAOYSA-N
MW346.28 g/mol
LogP3.34
Rot. Bonds

About trifluoromethanesulfonic acid;xanthen-9-one

trifluoromethanesulfonic acid;xanthen-9-one (PubChem CID 161488852) has the molecular formula C14H9F3O5S and a molecular weight of 346.28 g/mol. Its IUPAC name is trifluoromethanesulfonic acid;xanthen-9-one.

Molecular Properties

Compound Nametrifluoromethanesulfonic acid;xanthen-9-one
PubChem CID161488852
Molecular FormulaC14H9F3O5S
Molecular Weight346.28 g/mol
Exact Mass346.01
IUPAC Nametrifluoromethanesulfonic acid;xanthen-9-one
SMILESO=S(=O)(O)C(F)(F)F.O=c1c2ccccc2oc2ccccc12
InChIInChI=1S/C13H8O2.CHF3O3S/c14-13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13;2-1(3,4)8(5,6)7/h1-8H;(H,5,6,7)
InChIKeyWFIKUFWAUNLHPN-UHFFFAOYSA-N
XLogP3.34
TPSA84.58 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.28
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

(9-oxoxanthen-2-yl)-diphenylsulfanium;trifluoromethanesulfonate
CID 23035018
propane;xanthen-9-one
CID 90876458
2-sulfanylxanthene-9-thione;trifluoromethanesulfonic acid
CID 173155605
3-hydroxy-2-phenylchromen-4-one;sulfuric acid
CID 118009267
2-(2,2,2-trifluoroethyl)xanthen-9-one
CID 155571799
3-chloro-2-hydroxyxanthen-9-one
CID 15617016
2-chloro-3-hydroxyxanthen-9-one
CID 14663247
2-(methylsulfonimidoyl)xanthen-9-one
CID 129396383
2,3-bis(4-hydroxyphenyl)xanthen-9-one
CID 52942637
2-oxidochromeno[2,3-c]pyridin-2-ium-5-one
CID 14044069
2-methyl-3-(trifluoromethyl)chromen-4-one
CID 175746490
10-(trifluoromethyl)benzo[b]xanthen-12-one
CID 135167546

Frequently Asked Questions

What is the IUPAC name of trifluoromethanesulfonic acid;xanthen-9-one?
The IUPAC name of trifluoromethanesulfonic acid;xanthen-9-one (CID 161488852) is trifluoromethanesulfonic acid;xanthen-9-one.
What is the SMILES notation for trifluoromethanesulfonic acid;xanthen-9-one?
The canonical SMILES for trifluoromethanesulfonic acid;xanthen-9-one is O=S(=O)(O)C(F)(F)F.O=c1c2ccccc2oc2ccccc12.
What is the InChIKey of trifluoromethanesulfonic acid;xanthen-9-one?
The InChIKey is WFIKUFWAUNLHPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8O2.CHF3O3S/c14-13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13;2-1(3,4)8(5,6)7/h1-8H;(H,5,6,7).
What are the key properties of trifluoromethanesulfonic acid;xanthen-9-one?
trifluoromethanesulfonic acid;xanthen-9-one has a molecular weight of 346.28 g/mol, XLogP of 3.34, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trifluoromethanesulfonic acid;xanthen-9-one is sourced from PubChem (CID 161488852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).