(9-oxoxanthen-2-yl)-[3-(2,2,3,3,3-pentafluoropropoxycarbonyl)phenyl]-phenylsulfanium

C29H18F5O4S+ — CID 164746355

IUPAC(9-oxoxanthen-2-yl)-[3-(2,2,3,3,3-pentafluoropropoxycarbonyl)phenyl]-phenylsulfanium
SMILESO=C(OCC(F)(F)C(F)(F)F)c1cccc([S+](c2ccccc2)c2ccc3oc4ccccc4c(=O)c3c2)c1
InChIInChI=1S/C29H18F5O4S/c30-28(31,29(32,33)34)17-37-27(36)18-7-6-10-20(15-18)39(19-8-2-1-3-9-19)21-13-14-25-23(16-21)26(35)22-11-4-5-12-24(22)38-25/h1-16H,17H2/q+1
InChIKeyQTHQWTUCCIJDJY-UHFFFAOYSA-N
MW557.52 g/mol
LogP7.40
Rot. Bonds6

About (9-oxoxanthen-2-yl)-[3-(2,2,3,3,3-pentafluoropropoxycarbonyl)phenyl]-phenylsulfanium

(9-oxoxanthen-2-yl)-[3-(2,2,3,3,3-pentafluoropropoxycarbonyl)phenyl]-phenylsulfanium (PubChem CID 164746355) has the molecular formula C29H18F5O4S+ and a molecular weight of 557.52 g/mol. Its IUPAC name is (9-oxoxanthen-2-yl)-[3-(2,2,3,3,3-pentafluoropropoxycarbonyl)phenyl]-phenylsulfanium.

Molecular Properties

Compound Name(9-oxoxanthen-2-yl)-[3-(2,2,3,3,3-pentafluoropropoxycarbonyl)phenyl]-phenylsulfanium
PubChem CID164746355
Molecular FormulaC29H18F5O4S+
Molecular Weight557.52 g/mol
Exact Mass557.08
IUPAC Name(9-oxoxanthen-2-yl)-[3-(2,2,3,3,3-pentafluoropropoxycarbonyl)phenyl]-phenylsulfanium
SMILESO=C(OCC(F)(F)C(F)(F)F)c1cccc([S+](c2ccccc2)c2ccc3oc4ccccc4c(=O)c3c2)c1
InChIInChI=1S/C29H18F5O4S/c30-28(31,29(32,33)34)17-37-27(36)18-7-6-10-20(15-18)39(19-8-2-1-3-9-19)21-13-14-25-23(16-21)26(35)22-11-4-5-12-24(22)38-25/h1-16H,17H2/q+1
InChIKeyQTHQWTUCCIJDJY-UHFFFAOYSA-N
XLogP7.40
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.52
LogP ≤ 57.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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
3-(2-Fluorophenyl)sulfanyl-2-phenylchromen-4-one
CID 141456242
(3R)-3-[2,2-bis(benzenesulfonyl)ethyl]-3-fluoro-2H-chromen-4-one
CID 134962243
2-(4-Fluorophenyl)-3-phenylsulfanylchromen-4-one
CID 154714261
3-Phenylsulfanyl-2-[4-(trifluoromethyl)phenyl]chromen-4-one
CID 154714262
(2S,3S)-3-(benzenesulfonyl)-2-(trifluoromethyl)-2,3-dihydrochromen-4-one;(2R,3R)-3-(benzenesulfonyl)-2-(trifluoromethyl)-2,3-dihydrochromen-4-one
CID 168330893
3-(benzenesulfonyl)-3-phenyl-2H-chromen-4-one
CID 85638019
Di(3-formyl4-benzyloxyphenyl) sulfide
CID 87779883
Methyl-2-methoxybenzoate-derived thianthrenium salt
CID 138961670
Xanthone-derived thianthrenium salt
CID 138961673
3-(4-Methoxyphenyl)sulfanyl-2-phenylchromen-4-one
CID 141456234

Frequently Asked Questions

What is the IUPAC name of (9-oxoxanthen-2-yl)-[3-(2,2,3,3,3-pentafluoropropoxycarbonyl)phenyl]-phenylsulfanium?
The IUPAC name of (9-oxoxanthen-2-yl)-[3-(2,2,3,3,3-pentafluoropropoxycarbonyl)phenyl]-phenylsulfanium (CID 164746355) is (9-oxoxanthen-2-yl)-[3-(2,2,3,3,3-pentafluoropropoxycarbonyl)phenyl]-phenylsulfanium.
What is the SMILES notation for (9-oxoxanthen-2-yl)-[3-(2,2,3,3,3-pentafluoropropoxycarbonyl)phenyl]-phenylsulfanium?
The canonical SMILES for (9-oxoxanthen-2-yl)-[3-(2,2,3,3,3-pentafluoropropoxycarbonyl)phenyl]-phenylsulfanium is O=C(OCC(F)(F)C(F)(F)F)c1cccc([S+](c2ccccc2)c2ccc3oc4ccccc4c(=O)c3c2)c1.
What is the InChIKey of (9-oxoxanthen-2-yl)-[3-(2,2,3,3,3-pentafluoropropoxycarbonyl)phenyl]-phenylsulfanium?
The InChIKey is QTHQWTUCCIJDJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H18F5O4S/c30-28(31,29(32,33)34)17-37-27(36)18-7-6-10-20(15-18)39(19-8-2-1-3-9-19)21-13-14-25-23(16-21)26(35)22-11-4-5-12-24(22)38-25/h1-16H,17H2/q+1.
What are the key properties of (9-oxoxanthen-2-yl)-[3-(2,2,3,3,3-pentafluoropropoxycarbonyl)phenyl]-phenylsulfanium?
(9-oxoxanthen-2-yl)-[3-(2,2,3,3,3-pentafluoropropoxycarbonyl)phenyl]-phenylsulfanium has a molecular weight of 557.52 g/mol, XLogP of 7.40, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (9-oxoxanthen-2-yl)-[3-(2,2,3,3,3-pentafluoropropoxycarbonyl)phenyl]-phenylsulfanium is sourced from PubChem (CID 164746355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).