(6-methyl-2-oxochromen-7-yl)-diphenylsulfanium;trifluoromethanesulfonate

C23H17F3O5S2 — CID 23054219

IUPAC(6-methyl-2-oxochromen-7-yl)-diphenylsulfanium;trifluoromethanesulfonate
SMILESCc1cc2ccc(=O)oc2cc1[S+](c1ccccc1)c1ccccc1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C22H17O2S.CHF3O3S/c1-16-14-17-12-13-22(23)24-20(17)15-21(16)25(18-8-4-2-5-9-18)19-10-6-3-7-11-19;2-1(3,4)8(5,6)7/h2-15H,1H3;(H,5,6,7)/q+1;/p-1
InChIKeyNEJSWRMUCPGQBR-UHFFFAOYSA-M
MW494.51 g/mol
LogP5.25
Rot. Bonds3

About (6-methyl-2-oxochromen-7-yl)-diphenylsulfanium;trifluoromethanesulfonate

(6-methyl-2-oxochromen-7-yl)-diphenylsulfanium;trifluoromethanesulfonate (PubChem CID 23054219) has the molecular formula C23H17F3O5S2 and a molecular weight of 494.51 g/mol. Its IUPAC name is (6-methyl-2-oxochromen-7-yl)-diphenylsulfanium;trifluoromethanesulfonate.

Molecular Properties

Compound Name(6-methyl-2-oxochromen-7-yl)-diphenylsulfanium;trifluoromethanesulfonate
PubChem CID23054219
Molecular FormulaC23H17F3O5S2
Molecular Weight494.51 g/mol
Exact Mass494.05
IUPAC Name(6-methyl-2-oxochromen-7-yl)-diphenylsulfanium;trifluoromethanesulfonate
SMILESCc1cc2ccc(=O)oc2cc1[S+](c1ccccc1)c1ccccc1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C22H17O2S.CHF3O3S/c1-16-14-17-12-13-22(23)24-20(17)15-21(16)25(18-8-4-2-5-9-18)19-10-6-3-7-11-19;2-1(3,4)8(5,6)7/h2-15H,1H3;(H,5,6,7)/q+1;/p-1
InChIKeyNEJSWRMUCPGQBR-UHFFFAOYSA-M
XLogP5.25
TPSA87.41 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.51
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (6-methyl-2-oxochromen-7-yl)-diphenylsulfanium;trifluoromethanesulfonate?
The IUPAC name of (6-methyl-2-oxochromen-7-yl)-diphenylsulfanium;trifluoromethanesulfonate (CID 23054219) is (6-methyl-2-oxochromen-7-yl)-diphenylsulfanium;trifluoromethanesulfonate.
What is the SMILES notation for (6-methyl-2-oxochromen-7-yl)-diphenylsulfanium;trifluoromethanesulfonate?
The canonical SMILES for (6-methyl-2-oxochromen-7-yl)-diphenylsulfanium;trifluoromethanesulfonate is Cc1cc2ccc(=O)oc2cc1[S+](c1ccccc1)c1ccccc1.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of (6-methyl-2-oxochromen-7-yl)-diphenylsulfanium;trifluoromethanesulfonate?
The InChIKey is NEJSWRMUCPGQBR-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H17O2S.CHF3O3S/c1-16-14-17-12-13-22(23)24-20(17)15-21(16)25(18-8-4-2-5-9-18)19-10-6-3-7-11-19;2-1(3,4)8(5,6)7/h2-15H,1H3;(H,5,6,7)/q+1;/p-1.
What are the key properties of (6-methyl-2-oxochromen-7-yl)-diphenylsulfanium;trifluoromethanesulfonate?
(6-methyl-2-oxochromen-7-yl)-diphenylsulfanium;trifluoromethanesulfonate has a molecular weight of 494.51 g/mol, XLogP of 5.25, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6-methyl-2-oxochromen-7-yl)-diphenylsulfanium;trifluoromethanesulfonate is sourced from PubChem (CID 23054219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).