(9-oxoxanthen-2-yl)-diphenylsulfanium;trifluoromethanesulfonate

C26H17F3O5S2 — CID 23035018

IUPAC(9-oxoxanthen-2-yl)-diphenylsulfanium;trifluoromethanesulfonate
SMILESO=S(=O)([O-])C(F)(F)F.O=c1c2ccccc2oc2ccc([S+](c3ccccc3)c3ccccc3)cc12
InChIInChI=1S/C25H17O2S.CHF3O3S/c26-25-21-13-7-8-14-23(21)27-24-16-15-20(17-22(24)25)28(18-9-3-1-4-10-18)19-11-5-2-6-12-19;2-1(3,4)8(5,6)7/h1-17H;(H,5,6,7)/q+1;/p-1
InChIKeyZZEMWZYWDVWWNY-UHFFFAOYSA-M
MW530.55 g/mol
LogP6.09
Rot. Bonds3

About (9-oxoxanthen-2-yl)-diphenylsulfanium;trifluoromethanesulfonate

(9-oxoxanthen-2-yl)-diphenylsulfanium;trifluoromethanesulfonate (PubChem CID 23035018) has the molecular formula C26H17F3O5S2 and a molecular weight of 530.55 g/mol. Its IUPAC name is (9-oxoxanthen-2-yl)-diphenylsulfanium;trifluoromethanesulfonate.

Molecular Properties

Compound Name(9-oxoxanthen-2-yl)-diphenylsulfanium;trifluoromethanesulfonate
PubChem CID23035018
Molecular FormulaC26H17F3O5S2
Molecular Weight530.55 g/mol
Exact Mass530.05
IUPAC Name(9-oxoxanthen-2-yl)-diphenylsulfanium;trifluoromethanesulfonate
SMILESO=S(=O)([O-])C(F)(F)F.O=c1c2ccccc2oc2ccc([S+](c3ccccc3)c3ccccc3)cc12
InChIInChI=1S/C25H17O2S.CHF3O3S/c26-25-21-13-7-8-14-23(21)27-24-16-15-20(17-22(24)25)28(18-9-3-1-4-10-18)19-11-5-2-6-12-19;2-1(3,4)8(5,6)7/h1-17H;(H,5,6,7)/q+1;/p-1
InChIKeyZZEMWZYWDVWWNY-UHFFFAOYSA-M
XLogP6.09
TPSA87.41 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.55
LogP ≤ 56.09
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': '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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Frequently Asked Questions

What is the IUPAC name of (9-oxoxanthen-2-yl)-diphenylsulfanium;trifluoromethanesulfonate?
The IUPAC name of (9-oxoxanthen-2-yl)-diphenylsulfanium;trifluoromethanesulfonate (CID 23035018) is (9-oxoxanthen-2-yl)-diphenylsulfanium;trifluoromethanesulfonate.
What is the SMILES notation for (9-oxoxanthen-2-yl)-diphenylsulfanium;trifluoromethanesulfonate?
The canonical SMILES for (9-oxoxanthen-2-yl)-diphenylsulfanium;trifluoromethanesulfonate is O=S(=O)([O-])C(F)(F)F.O=c1c2ccccc2oc2ccc([S+](c3ccccc3)c3ccccc3)cc12.
What is the InChIKey of (9-oxoxanthen-2-yl)-diphenylsulfanium;trifluoromethanesulfonate?
The InChIKey is ZZEMWZYWDVWWNY-UHFFFAOYSA-M. The full InChI is InChI=1S/C25H17O2S.CHF3O3S/c26-25-21-13-7-8-14-23(21)27-24-16-15-20(17-22(24)25)28(18-9-3-1-4-10-18)19-11-5-2-6-12-19;2-1(3,4)8(5,6)7/h1-17H;(H,5,6,7)/q+1;/p-1.
What are the key properties of (9-oxoxanthen-2-yl)-diphenylsulfanium;trifluoromethanesulfonate?
(9-oxoxanthen-2-yl)-diphenylsulfanium;trifluoromethanesulfonate has a molecular weight of 530.55 g/mol, XLogP of 6.09, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (9-oxoxanthen-2-yl)-diphenylsulfanium;trifluoromethanesulfonate is sourced from PubChem (CID 23035018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).