[(9-oxoxanthen-2-yl)-diphenyl-λ4-sulfanyl] 2,2,3,3,4,4,4-heptafluorobutanoate

C29H17F7O4S — CID 87767439

IUPAC[(9-oxoxanthen-2-yl)-diphenyl-λ4-sulfanyl] 2,2,3,3,4,4,4-heptafluorobutanoate
SMILESO=C(OS(c1ccccc1)(c1ccccc1)c1ccc2oc3ccccc3c(=O)c2c1)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C29H17F7O4S/c30-27(31,28(32,33)29(34,35)36)26(38)40-41(18-9-3-1-4-10-18,19-11-5-2-6-12-19)20-15-16-24-22(17-20)25(37)21-13-7-8-14-23(21)39-24/h1-17H
InChIKeyGFKWBOYBNFFPSQ-UHFFFAOYSA-N
MW594.50 g/mol
LogP8.52
Rot. Bonds6

About [(9-oxoxanthen-2-yl)-diphenyl-λ4-sulfanyl] 2,2,3,3,4,4,4-heptafluorobutanoate

[(9-oxoxanthen-2-yl)-diphenyl-λ4-sulfanyl] 2,2,3,3,4,4,4-heptafluorobutanoate (PubChem CID 87767439) has the molecular formula C29H17F7O4S and a molecular weight of 594.50 g/mol. Its IUPAC name is [(9-oxoxanthen-2-yl)-diphenyl-λ4-sulfanyl] 2,2,3,3,4,4,4-heptafluorobutanoate.

Molecular Properties

Compound Name[(9-oxoxanthen-2-yl)-diphenyl-λ4-sulfanyl] 2,2,3,3,4,4,4-heptafluorobutanoate
PubChem CID87767439
Molecular FormulaC29H17F7O4S
Molecular Weight594.50 g/mol
Exact Mass594.07
IUPAC Name[(9-oxoxanthen-2-yl)-diphenyl-λ4-sulfanyl] 2,2,3,3,4,4,4-heptafluorobutanoate
SMILESO=C(OS(c1ccccc1)(c1ccccc1)c1ccc2oc3ccccc3c(=O)c2c1)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C29H17F7O4S/c30-27(31,28(32,33)29(34,35)36)26(38)40-41(18-9-3-1-4-10-18,19-11-5-2-6-12-19)20-15-16-24-22(17-20)25(37)21-13-7-8-14-23(21)39-24/h1-17H
InChIKeyGFKWBOYBNFFPSQ-UHFFFAOYSA-N
XLogP8.52
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.50
LogP ≤ 58.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(9-oxoxanthen-2-yl)-diphenyl-λ4-sulfanyl] 2,2,3,3,4,4,4-heptafluorobutanoate?
The IUPAC name of [(9-oxoxanthen-2-yl)-diphenyl-λ4-sulfanyl] 2,2,3,3,4,4,4-heptafluorobutanoate (CID 87767439) is [(9-oxoxanthen-2-yl)-diphenyl-λ4-sulfanyl] 2,2,3,3,4,4,4-heptafluorobutanoate.
What is the SMILES notation for [(9-oxoxanthen-2-yl)-diphenyl-λ4-sulfanyl] 2,2,3,3,4,4,4-heptafluorobutanoate?
The canonical SMILES for [(9-oxoxanthen-2-yl)-diphenyl-λ4-sulfanyl] 2,2,3,3,4,4,4-heptafluorobutanoate is O=C(OS(c1ccccc1)(c1ccccc1)c1ccc2oc3ccccc3c(=O)c2c1)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of [(9-oxoxanthen-2-yl)-diphenyl-λ4-sulfanyl] 2,2,3,3,4,4,4-heptafluorobutanoate?
The InChIKey is GFKWBOYBNFFPSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H17F7O4S/c30-27(31,28(32,33)29(34,35)36)26(38)40-41(18-9-3-1-4-10-18,19-11-5-2-6-12-19)20-15-16-24-22(17-20)25(37)21-13-7-8-14-23(21)39-24/h1-17H.
What are the key properties of [(9-oxoxanthen-2-yl)-diphenyl-λ4-sulfanyl] 2,2,3,3,4,4,4-heptafluorobutanoate?
[(9-oxoxanthen-2-yl)-diphenyl-λ4-sulfanyl] 2,2,3,3,4,4,4-heptafluorobutanoate has a molecular weight of 594.50 g/mol, XLogP of 8.52, 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)-diphenyl-λ4-sulfanyl] 2,2,3,3,4,4,4-heptafluorobutanoate is sourced from PubChem (CID 87767439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).