2,2,3,3-tetrafluorobutanedioate;bis(triphenylsulfanium)

C40H30F4O4S2 — CID 87756710

IUPAC2,2,3,3-tetrafluorobutanedioate;bis(triphenylsulfanium)
SMILESO=C([O-])C(F)(F)C(F)(F)C(=O)[O-].c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/2C18H15S.C4H2F4O4/c2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;5-3(6,1(9)10)4(7,8)2(11)12/h2*1-15H;(H,9,10)(H,11,12)/q2*+1;/p-2
InChIKeyHFKCJUHBWXMPQX-UHFFFAOYSA-L
MW714.80 g/mol
LogP7.32
Rot. Bonds9

About 2,2,3,3-tetrafluorobutanedioate;bis(triphenylsulfanium)

2,2,3,3-tetrafluorobutanedioate;bis(triphenylsulfanium) (PubChem CID 87756710) has the molecular formula C40H30F4O4S2 and a molecular weight of 714.80 g/mol. Its IUPAC name is 2,2,3,3-tetrafluorobutanedioate;bis(triphenylsulfanium).

Molecular Properties

Compound Name2,2,3,3-tetrafluorobutanedioate;bis(triphenylsulfanium)
PubChem CID87756710
Molecular FormulaC40H30F4O4S2
Molecular Weight714.80 g/mol
Exact Mass714.15
IUPAC Name2,2,3,3-tetrafluorobutanedioate;bis(triphenylsulfanium)
SMILESO=C([O-])C(F)(F)C(F)(F)C(=O)[O-].c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/2C18H15S.C4H2F4O4/c2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;5-3(6,1(9)10)4(7,8)2(11)12/h2*1-15H;(H,9,10)(H,11,12)/q2*+1;/p-2
InChIKeyHFKCJUHBWXMPQX-UHFFFAOYSA-L
XLogP7.32
TPSA80.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500714.80
LogP ≤ 57.32
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'}

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Related Compounds

bis(2,2,3,3,4,4,5,5,5-nonafluoropentanoate);bis(triphenylsulfanium)
CID 175756801
2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-tricosafluorododecanoate;triphenylsulfanium
CID 22345006
bis(4-methylphenyl)-phenylsulfanium;2,2,2-trifluoroacetate
CID 172792663
bis(4-methoxyphenyl)-phenylsulfanium;2,2,2-trifluoroacetate
CID 172778932
bicyclo[2.2.0]hexa-1,3,5-triene;diphenyl(thiophen-2-yl)sulfanium;2,2,2-trifluoroacetate
CID 87247828
3,3,3-trifluoro-2-methoxy-2-phenylpropanoate;triphenylsulfanium
CID 87756674
2,2,3,3-tetrafluoro-4-oxo-4-phenoxybutanoate
CID 164747391
2-fluorobenzoate;triphenylsulfanium
CID 22345030
dipotassium;2,2,3,3-tetrafluorobutanedioate
CID 154632126
bis(4-hexylphenyl)-phenylsulfanium;2,2,2-trifluoroacetate
CID 172836354
(4-fluorophenyl)-diphenylsulfanium;propanoate
CID 159057475
methyl 2,2-difluoropropanoate;triphenylsulfanium
CID 161483852

Frequently Asked Questions

What is the IUPAC name of 2,2,3,3-tetrafluorobutanedioate;bis(triphenylsulfanium)?
The IUPAC name of 2,2,3,3-tetrafluorobutanedioate;bis(triphenylsulfanium) (CID 87756710) is 2,2,3,3-tetrafluorobutanedioate;bis(triphenylsulfanium).
What is the SMILES notation for 2,2,3,3-tetrafluorobutanedioate;bis(triphenylsulfanium)?
The canonical SMILES for 2,2,3,3-tetrafluorobutanedioate;bis(triphenylsulfanium) is O=C([O-])C(F)(F)C(F)(F)C(=O)[O-].c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 2,2,3,3-tetrafluorobutanedioate;bis(triphenylsulfanium)?
The InChIKey is HFKCJUHBWXMPQX-UHFFFAOYSA-L. The full InChI is InChI=1S/2C18H15S.C4H2F4O4/c2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;5-3(6,1(9)10)4(7,8)2(11)12/h2*1-15H;(H,9,10)(H,11,12)/q2*+1;/p-2.
What are the key properties of 2,2,3,3-tetrafluorobutanedioate;bis(triphenylsulfanium)?
2,2,3,3-tetrafluorobutanedioate;bis(triphenylsulfanium) has a molecular weight of 714.80 g/mol, XLogP of 7.32, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3,3-tetrafluorobutanedioate;bis(triphenylsulfanium) is sourced from PubChem (CID 87756710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).