2,2,3,3,4,4,4-heptafluorobutanoate;(9-oxoxanthen-2-yl)-diphenylsulfanium

C29H17F7O4S — CID 23034940

IUPAC2,2,3,3,4,4,4-heptafluorobutanoate;(9-oxoxanthen-2-yl)-diphenylsulfanium
SMILESO=C([O-])C(F)(F)C(F)(F)C(F)(F)F.O=c1c2ccccc2oc2ccc([S+](c3ccccc3)c3ccccc3)cc12
InChIInChI=1S/C25H17O2S.C4HF7O2/c26-25-21-13-7-8-14-23(21)27-24-16-15-20(17-22(24)25)28(18-9-3-1-4-10-18)19-11-5-2-6-12-19;5-2(6,1(12)13)3(7,8)4(9,10)11/h1-17H;(H,12,13)/q+1;/p-1
InChIKeyCOORAGWBUBJHML-UHFFFAOYSA-M
MW594.50 g/mol
LogP6.61
Rot. Bonds5

About 2,2,3,3,4,4,4-heptafluorobutanoate;(9-oxoxanthen-2-yl)-diphenylsulfanium

2,2,3,3,4,4,4-heptafluorobutanoate;(9-oxoxanthen-2-yl)-diphenylsulfanium (PubChem CID 23034940) has the molecular formula C29H17F7O4S and a molecular weight of 594.50 g/mol. Its IUPAC name is 2,2,3,3,4,4,4-heptafluorobutanoate;(9-oxoxanthen-2-yl)-diphenylsulfanium.

Molecular Properties

Compound Name2,2,3,3,4,4,4-heptafluorobutanoate;(9-oxoxanthen-2-yl)-diphenylsulfanium
PubChem CID23034940
Molecular FormulaC29H17F7O4S
Molecular Weight594.50 g/mol
Exact Mass594.07
IUPAC Name2,2,3,3,4,4,4-heptafluorobutanoate;(9-oxoxanthen-2-yl)-diphenylsulfanium
SMILESO=C([O-])C(F)(F)C(F)(F)C(F)(F)F.O=c1c2ccccc2oc2ccc([S+](c3ccccc3)c3ccccc3)cc12
InChIInChI=1S/C25H17O2S.C4HF7O2/c26-25-21-13-7-8-14-23(21)27-24-16-15-20(17-22(24)25)28(18-9-3-1-4-10-18)19-11-5-2-6-12-19;5-2(6,1(12)13)3(7,8)4(9,10)11/h1-17H;(H,12,13)/q+1;/p-1
InChIKeyCOORAGWBUBJHML-UHFFFAOYSA-M
XLogP6.61
TPSA70.34 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.50
LogP ≤ 56.61
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': '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 2,2,3,3,4,4,4-heptafluorobutanoate;(9-oxoxanthen-2-yl)-diphenylsulfanium?
The IUPAC name of 2,2,3,3,4,4,4-heptafluorobutanoate;(9-oxoxanthen-2-yl)-diphenylsulfanium (CID 23034940) is 2,2,3,3,4,4,4-heptafluorobutanoate;(9-oxoxanthen-2-yl)-diphenylsulfanium.
What is the SMILES notation for 2,2,3,3,4,4,4-heptafluorobutanoate;(9-oxoxanthen-2-yl)-diphenylsulfanium?
The canonical SMILES for 2,2,3,3,4,4,4-heptafluorobutanoate;(9-oxoxanthen-2-yl)-diphenylsulfanium is O=C([O-])C(F)(F)C(F)(F)C(F)(F)F.O=c1c2ccccc2oc2ccc([S+](c3ccccc3)c3ccccc3)cc12.
What is the InChIKey of 2,2,3,3,4,4,4-heptafluorobutanoate;(9-oxoxanthen-2-yl)-diphenylsulfanium?
The InChIKey is COORAGWBUBJHML-UHFFFAOYSA-M. The full InChI is InChI=1S/C25H17O2S.C4HF7O2/c26-25-21-13-7-8-14-23(21)27-24-16-15-20(17-22(24)25)28(18-9-3-1-4-10-18)19-11-5-2-6-12-19;5-2(6,1(12)13)3(7,8)4(9,10)11/h1-17H;(H,12,13)/q+1;/p-1.
What are the key properties of 2,2,3,3,4,4,4-heptafluorobutanoate;(9-oxoxanthen-2-yl)-diphenylsulfanium?
2,2,3,3,4,4,4-heptafluorobutanoate;(9-oxoxanthen-2-yl)-diphenylsulfanium has a molecular weight of 594.50 g/mol, XLogP of 6.61, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3,3,4,4,4-heptafluorobutanoate;(9-oxoxanthen-2-yl)-diphenylsulfanium is sourced from PubChem (CID 23034940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).