2-fluoro-3,4,5-trifluorooxybenzoate;(2-oxochromen-7-yl)-diphenylsulfanium

C28H16F4O7S — CID 87537162

IUPAC2-fluoro-3,4,5-trifluorooxybenzoate;(2-oxochromen-7-yl)-diphenylsulfanium
SMILESO=C([O-])c1cc(OF)c(OF)c(OF)c1F.O=c1ccc2ccc([S+](c3ccccc3)c3ccccc3)cc2o1
InChIInChI=1S/C21H15O2S.C7H2F4O5/c22-21-14-12-16-11-13-19(15-20(16)23-21)24(17-7-3-1-4-8-17)18-9-5-2-6-10-18;8-4-2(7(12)13)1-3(14-9)5(15-10)6(4)16-11/h1-15H;1H,(H,12,13)/q+1;/p-1
InChIKeyUZMZLMHHPQPCDX-UHFFFAOYSA-M
MW572.49 g/mol
LogP5.87
Rot. Bonds7

About 2-fluoro-3,4,5-trifluorooxybenzoate;(2-oxochromen-7-yl)-diphenylsulfanium

2-fluoro-3,4,5-trifluorooxybenzoate;(2-oxochromen-7-yl)-diphenylsulfanium (PubChem CID 87537162) has the molecular formula C28H16F4O7S and a molecular weight of 572.49 g/mol. Its IUPAC name is 2-fluoro-3,4,5-trifluorooxybenzoate;(2-oxochromen-7-yl)-diphenylsulfanium.

Molecular Properties

Compound Name2-fluoro-3,4,5-trifluorooxybenzoate;(2-oxochromen-7-yl)-diphenylsulfanium
PubChem CID87537162
Molecular FormulaC28H16F4O7S
Molecular Weight572.49 g/mol
Exact Mass572.06
IUPAC Name2-fluoro-3,4,5-trifluorooxybenzoate;(2-oxochromen-7-yl)-diphenylsulfanium
SMILESO=C([O-])c1cc(OF)c(OF)c(OF)c1F.O=c1ccc2ccc([S+](c3ccccc3)c3ccccc3)cc2o1
InChIInChI=1S/C21H15O2S.C7H2F4O5/c22-21-14-12-16-11-13-19(15-20(16)23-21)24(17-7-3-1-4-8-17)18-9-5-2-6-10-18;8-4-2(7(12)13)1-3(14-9)5(15-10)6(4)16-11/h1-15H;1H,(H,12,13)/q+1;/p-1
InChIKeyUZMZLMHHPQPCDX-UHFFFAOYSA-M
XLogP5.87
TPSA98.03 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.49
LogP ≤ 55.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(2-oxochromen-7-yl)-diphenylsulfanium chloride
CID 23054261
(2-oxochromen-7-yl) 2,6-difluoro-3,4-difluorooxy-5-hydroxybenzoate;sulfane
CID 87768281
acetic acid;7-hydroxychromen-2-one
CID 88810969
(2R)-2-(2-oxochromen-7-yl)oxy-2-phenylacetic acid
CID 905948
(4-methylsulfanylphenyl)-diphenylsulfanium;3,4,5-triphenoxy-2-phenylbenzoate
CID 87836009
(2-oxochromen-7-yl) 2-chlorobenzoate
CID 964640
7-[5-(2-oxochromen-7-yl)indolo[3,2-b]carbazol-11-yl]chromen-2-one
CID 139365310
(E)-3-(2-oxochromen-7-yl)prop-2-enoic acid
CID 119091471
CID 175559318
CID 175559318
(2-oxochromen-7-yl) (3R)-3-phenylbutanoate
CID 7920875
(2-oxochromen-7-yl) butanoate
CID 781717
chromen-2-one;bis(prop-2-enoic acid)
CID 175490612

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-3,4,5-trifluorooxybenzoate;(2-oxochromen-7-yl)-diphenylsulfanium?
The IUPAC name of 2-fluoro-3,4,5-trifluorooxybenzoate;(2-oxochromen-7-yl)-diphenylsulfanium (CID 87537162) is 2-fluoro-3,4,5-trifluorooxybenzoate;(2-oxochromen-7-yl)-diphenylsulfanium.
What is the SMILES notation for 2-fluoro-3,4,5-trifluorooxybenzoate;(2-oxochromen-7-yl)-diphenylsulfanium?
The canonical SMILES for 2-fluoro-3,4,5-trifluorooxybenzoate;(2-oxochromen-7-yl)-diphenylsulfanium is O=C([O-])c1cc(OF)c(OF)c(OF)c1F.O=c1ccc2ccc([S+](c3ccccc3)c3ccccc3)cc2o1.
What is the InChIKey of 2-fluoro-3,4,5-trifluorooxybenzoate;(2-oxochromen-7-yl)-diphenylsulfanium?
The InChIKey is UZMZLMHHPQPCDX-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H15O2S.C7H2F4O5/c22-21-14-12-16-11-13-19(15-20(16)23-21)24(17-7-3-1-4-8-17)18-9-5-2-6-10-18;8-4-2(7(12)13)1-3(14-9)5(15-10)6(4)16-11/h1-15H;1H,(H,12,13)/q+1;/p-1.
What are the key properties of 2-fluoro-3,4,5-trifluorooxybenzoate;(2-oxochromen-7-yl)-diphenylsulfanium?
2-fluoro-3,4,5-trifluorooxybenzoate;(2-oxochromen-7-yl)-diphenylsulfanium has a molecular weight of 572.49 g/mol, XLogP of 5.87, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-3,4,5-trifluorooxybenzoate;(2-oxochromen-7-yl)-diphenylsulfanium is sourced from PubChem (CID 87537162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).