[(2-oxochromen-7-yl)-diphenyl-λ4-sulfanyl] 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoate

C29H15F15O4S — CID 87537452

IUPAC[(2-oxochromen-7-yl)-diphenyl-λ4-sulfanyl] 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoate
SMILESO=C(OS(c1ccccc1)(c1ccccc1)c1ccc2ccc(=O)oc2c1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C29H15F15O4S/c30-23(31,24(32,33)25(34,35)26(36,37)27(38,39)28(40,41)29(42,43)44)22(46)48-49(17-7-3-1-4-8-17,18-9-5-2-6-10-18)19-13-11-16-12-14-21(45)47-20(16)15-19/h1-15H
InChIKeyUWCQWIIPOIETCR-UHFFFAOYSA-N
MW744.47 g/mol
LogP9.91
Rot. Bonds10

About [(2-oxochromen-7-yl)-diphenyl-λ4-sulfanyl] 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoate

[(2-oxochromen-7-yl)-diphenyl-λ4-sulfanyl] 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoate (PubChem CID 87537452) has the molecular formula C29H15F15O4S and a molecular weight of 744.47 g/mol. Its IUPAC name is [(2-oxochromen-7-yl)-diphenyl-λ4-sulfanyl] 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoate.

Molecular Properties

Compound Name[(2-oxochromen-7-yl)-diphenyl-λ4-sulfanyl] 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoate
PubChem CID87537452
Molecular FormulaC29H15F15O4S
Molecular Weight744.47 g/mol
Exact Mass744.05
IUPAC Name[(2-oxochromen-7-yl)-diphenyl-λ4-sulfanyl] 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoate
SMILESO=C(OS(c1ccccc1)(c1ccccc1)c1ccc2ccc(=O)oc2c1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C29H15F15O4S/c30-23(31,24(32,33)25(34,35)26(36,37)27(38,39)28(40,41)29(42,43)44)22(46)48-49(17-7-3-1-4-8-17,18-9-5-2-6-10-18)19-13-11-16-12-14-21(45)47-20(16)15-19/h1-15H
InChIKeyUWCQWIIPOIETCR-UHFFFAOYSA-N
XLogP9.91
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500744.47
LogP ≤ 59.91
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] 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoate?
The IUPAC name of [(2-oxochromen-7-yl)-diphenyl-λ4-sulfanyl] 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoate (CID 87537452) is [(2-oxochromen-7-yl)-diphenyl-λ4-sulfanyl] 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)-diphenyl-λ4-sulfanyl] 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoate?
The canonical SMILES for [(2-oxochromen-7-yl)-diphenyl-λ4-sulfanyl] 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoate is O=C(OS(c1ccccc1)(c1ccccc1)c1ccc2ccc(=O)oc2c1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of [(2-oxochromen-7-yl)-diphenyl-λ4-sulfanyl] 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoate?
The InChIKey is UWCQWIIPOIETCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H15F15O4S/c30-23(31,24(32,33)25(34,35)26(36,37)27(38,39)28(40,41)29(42,43)44)22(46)48-49(17-7-3-1-4-8-17,18-9-5-2-6-10-18)19-13-11-16-12-14-21(45)47-20(16)15-19/h1-15H.
What are the key properties of [(2-oxochromen-7-yl)-diphenyl-λ4-sulfanyl] 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoate?
[(2-oxochromen-7-yl)-diphenyl-λ4-sulfanyl] 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 9.91, 10 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] 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoate is sourced from PubChem (CID 87537452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).