(2-oxochromen-7-yl)-diphenylsulfanium;2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoate

C29H15F15O4S — CID 87537451

IUPAC(2-oxochromen-7-yl)-diphenylsulfanium;2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoate
SMILESO=C([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.O=c1ccc2ccc([S+](c3ccccc3)c3ccccc3)cc2o1
InChIInChI=1S/C21H15O2S.C8HF15O2/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;9-2(10,1(24)25)3(11,12)4(13,14)5(15,16)6(17,18)7(19,20)8(21,22)23/h1-15H;(H,24,25)/q+1;/p-1
InChIKeyHPASFIOHUMAFPU-UHFFFAOYSA-M
MW744.47 g/mol
LogP8.00
Rot. Bonds9

About (2-oxochromen-7-yl)-diphenylsulfanium;2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoate

(2-oxochromen-7-yl)-diphenylsulfanium;2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoate (PubChem CID 87537451) has the molecular formula C29H15F15O4S and a molecular weight of 744.47 g/mol. Its IUPAC name is (2-oxochromen-7-yl)-diphenylsulfanium;2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoate.

Molecular Properties

Compound Name(2-oxochromen-7-yl)-diphenylsulfanium;2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoate
PubChem CID87537451
Molecular FormulaC29H15F15O4S
Molecular Weight744.47 g/mol
Exact Mass744.05
IUPAC Name(2-oxochromen-7-yl)-diphenylsulfanium;2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoate
SMILESO=C([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.O=c1ccc2ccc([S+](c3ccccc3)c3ccccc3)cc2o1
InChIInChI=1S/C21H15O2S.C8HF15O2/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;9-2(10,1(24)25)3(11,12)4(13,14)5(15,16)6(17,18)7(19,20)8(21,22)23/h1-15H;(H,24,25)/q+1;/p-1
InChIKeyHPASFIOHUMAFPU-UHFFFAOYSA-M
XLogP8.00
TPSA70.34 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500744.47
LogP ≤ 58.00
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': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2-oxochromen-7-yl)-diphenylsulfanium;2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoate?
The IUPAC name of (2-oxochromen-7-yl)-diphenylsulfanium;2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoate (CID 87537451) is (2-oxochromen-7-yl)-diphenylsulfanium;2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoate.
What is the SMILES notation for (2-oxochromen-7-yl)-diphenylsulfanium;2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoate?
The canonical SMILES for (2-oxochromen-7-yl)-diphenylsulfanium;2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoate is O=C([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.O=c1ccc2ccc([S+](c3ccccc3)c3ccccc3)cc2o1.
What is the InChIKey of (2-oxochromen-7-yl)-diphenylsulfanium;2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoate?
The InChIKey is HPASFIOHUMAFPU-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H15O2S.C8HF15O2/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;9-2(10,1(24)25)3(11,12)4(13,14)5(15,16)6(17,18)7(19,20)8(21,22)23/h1-15H;(H,24,25)/q+1;/p-1.
What are the key properties of (2-oxochromen-7-yl)-diphenylsulfanium;2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoate?
(2-oxochromen-7-yl)-diphenylsulfanium;2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoate has a molecular weight of 744.47 g/mol, XLogP of 8.00, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-oxochromen-7-yl)-diphenylsulfanium;2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoate is sourced from PubChem (CID 87537451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).