(9-oxoxanthen-4-yl)-diphenylsulfanium

C25H17O2S+ — CID 23054188

IUPAC(9-oxoxanthen-4-yl)-diphenylsulfanium
SMILESO=c1c2ccccc2oc2c([S+](c3ccccc3)c3ccccc3)cccc12
InChIInChI=1S/C25H17O2S/c26-24-20-14-7-8-16-22(20)27-25-21(24)15-9-17-23(25)28(18-10-3-1-4-11-18)19-12-5-2-6-13-19/h1-17H/q+1
InChIKeyVGKZSVDFKQBSJU-UHFFFAOYSA-N
MW381.48 g/mol
LogP6.04
Rot. Bonds3

About (9-oxoxanthen-4-yl)-diphenylsulfanium

(9-oxoxanthen-4-yl)-diphenylsulfanium (PubChem CID 23054188) has the molecular formula C25H17O2S+ and a molecular weight of 381.48 g/mol. Its IUPAC name is (9-oxoxanthen-4-yl)-diphenylsulfanium.

Molecular Properties

Compound Name(9-oxoxanthen-4-yl)-diphenylsulfanium
PubChem CID23054188
Molecular FormulaC25H17O2S+
Molecular Weight381.48 g/mol
Exact Mass381.09
IUPAC Name(9-oxoxanthen-4-yl)-diphenylsulfanium
SMILESO=c1c2ccccc2oc2c([S+](c3ccccc3)c3ccccc3)cccc12
InChIInChI=1S/C25H17O2S/c26-24-20-14-7-8-16-22(20)27-25-21(24)15-9-17-23(25)28(18-10-3-1-4-11-18)19-12-5-2-6-13-19/h1-17H/q+1
InChIKeyVGKZSVDFKQBSJU-UHFFFAOYSA-N
XLogP6.04
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.48
LogP ≤ 56.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4,6-Phenoxathiindicarboxylic acid
CID 338199
2-(4-Methylsulfanylphenyl)chromen-4-one
CID 3245800
Biflavone
CID 9980790
4H-1-Benzopyran-4-one, 2,3-dihydro-3-((4-methoxyphenyl)methylene)-6-(methylthio)-, (E)-
CID 6449192
2-(3-((3-((trifluoromethyl)thio)benzyl)oxy)phenyl)-4H-chromen-4-one (8)
CID 118987390
1-(8-Acetylphenoxathiin-2-yl)ethanone
CID 467587
2-Acetylphenoxathiin
CID 515174
(R)-5-(4-methoxyphenyl)-3-(phenoxathiin-4-yl)cyclohex-2-enone
CID 42628141
1-Methoxy-4-propoxythioxanthen-9-one
CID 145954589
2-(4-Methylsulfonylphenyl)-3-phenylchromen-4-one
CID 9821032
Phenoxathiincarboxylic acid
CID 11959037
(6aS,12aS)-6a,12a-dihydro-6H-thiochromeno[3,4-b]chromen-12-one
CID 15674369

Frequently Asked Questions

What is the IUPAC name of (9-oxoxanthen-4-yl)-diphenylsulfanium?
The IUPAC name of (9-oxoxanthen-4-yl)-diphenylsulfanium (CID 23054188) is (9-oxoxanthen-4-yl)-diphenylsulfanium.
What is the SMILES notation for (9-oxoxanthen-4-yl)-diphenylsulfanium?
The canonical SMILES for (9-oxoxanthen-4-yl)-diphenylsulfanium is O=c1c2ccccc2oc2c([S+](c3ccccc3)c3ccccc3)cccc12.
What is the InChIKey of (9-oxoxanthen-4-yl)-diphenylsulfanium?
The InChIKey is VGKZSVDFKQBSJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17O2S/c26-24-20-14-7-8-16-22(20)27-25-21(24)15-9-17-23(25)28(18-10-3-1-4-11-18)19-12-5-2-6-13-19/h1-17H/q+1.
What are the key properties of (9-oxoxanthen-4-yl)-diphenylsulfanium?
(9-oxoxanthen-4-yl)-diphenylsulfanium has a molecular weight of 381.48 g/mol, XLogP of 6.04, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (9-oxoxanthen-4-yl)-diphenylsulfanium is sourced from PubChem (CID 23054188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).