[(2-oxochromen-7-yl)-diphenyl-λ4-sulfanyl] 2,2,3,3,4,4,4-heptafluorobutanoate

C25H15F7O4S — CID 87767434

IUPAC[(2-oxochromen-7-yl)-diphenyl-λ4-sulfanyl] 2,2,3,3,4,4,4-heptafluorobutanoate
SMILESO=C(OS(c1ccccc1)(c1ccccc1)c1ccc2ccc(=O)oc2c1)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C25H15F7O4S/c26-23(27,24(28,29)25(30,31)32)22(34)36-37(17-7-3-1-4-8-17,18-9-5-2-6-10-18)19-13-11-16-12-14-21(33)35-20(16)15-19/h1-15H
InChIKeyDADJEQYKYUVGSN-UHFFFAOYSA-N
MW544.44 g/mol
LogP7.37
Rot. Bonds6

About [(2-oxochromen-7-yl)-diphenyl-λ4-sulfanyl] 2,2,3,3,4,4,4-heptafluorobutanoate

[(2-oxochromen-7-yl)-diphenyl-λ4-sulfanyl] 2,2,3,3,4,4,4-heptafluorobutanoate (PubChem CID 87767434) has the molecular formula C25H15F7O4S and a molecular weight of 544.44 g/mol. Its IUPAC name is [(2-oxochromen-7-yl)-diphenyl-λ4-sulfanyl] 2,2,3,3,4,4,4-heptafluorobutanoate.

Molecular Properties

Compound Name[(2-oxochromen-7-yl)-diphenyl-λ4-sulfanyl] 2,2,3,3,4,4,4-heptafluorobutanoate
PubChem CID87767434
Molecular FormulaC25H15F7O4S
Molecular Weight544.44 g/mol
Exact Mass544.06
IUPAC Name[(2-oxochromen-7-yl)-diphenyl-λ4-sulfanyl] 2,2,3,3,4,4,4-heptafluorobutanoate
SMILESO=C(OS(c1ccccc1)(c1ccccc1)c1ccc2ccc(=O)oc2c1)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C25H15F7O4S/c26-23(27,24(28,29)25(30,31)32)22(34)36-37(17-7-3-1-4-8-17,18-9-5-2-6-10-18)19-13-11-16-12-14-21(33)35-20(16)15-19/h1-15H
InChIKeyDADJEQYKYUVGSN-UHFFFAOYSA-N
XLogP7.37
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.44
LogP ≤ 57.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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)-diphenyl-λ4-sulfanyl] 2,2,3,3,4,4,4-heptafluorobutanoate?
The IUPAC name of [(2-oxochromen-7-yl)-diphenyl-λ4-sulfanyl] 2,2,3,3,4,4,4-heptafluorobutanoate (CID 87767434) is [(2-oxochromen-7-yl)-diphenyl-λ4-sulfanyl] 2,2,3,3,4,4,4-heptafluorobutanoate.
What is the SMILES notation for [(2-oxochromen-7-yl)-diphenyl-λ4-sulfanyl] 2,2,3,3,4,4,4-heptafluorobutanoate?
The canonical SMILES for [(2-oxochromen-7-yl)-diphenyl-λ4-sulfanyl] 2,2,3,3,4,4,4-heptafluorobutanoate is O=C(OS(c1ccccc1)(c1ccccc1)c1ccc2ccc(=O)oc2c1)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of [(2-oxochromen-7-yl)-diphenyl-λ4-sulfanyl] 2,2,3,3,4,4,4-heptafluorobutanoate?
The InChIKey is DADJEQYKYUVGSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H15F7O4S/c26-23(27,24(28,29)25(30,31)32)22(34)36-37(17-7-3-1-4-8-17,18-9-5-2-6-10-18)19-13-11-16-12-14-21(33)35-20(16)15-19/h1-15H.
What are the key properties of [(2-oxochromen-7-yl)-diphenyl-λ4-sulfanyl] 2,2,3,3,4,4,4-heptafluorobutanoate?
[(2-oxochromen-7-yl)-diphenyl-λ4-sulfanyl] 2,2,3,3,4,4,4-heptafluorobutanoate has a molecular weight of 544.44 g/mol, XLogP of 7.37, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2-oxochromen-7-yl)-diphenyl-λ4-sulfanyl] 2,2,3,3,4,4,4-heptafluorobutanoate is sourced from PubChem (CID 87767434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).