bis(2,2,3,3,4,4,5,5,5-nonafluoropentanoate);bis(triphenylsulfanium)

C46H30F18O4S2 — CID 175756801

IUPACbis(2,2,3,3,4,4,5,5,5-nonafluoropentanoate);bis(triphenylsulfanium)
SMILESO=C([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.O=C([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/2C18H15S.2C5HF9O2/c2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;2*6-2(7,1(15)16)3(8,9)4(10,11)5(12,13)14/h2*1-15H;2*(H,15,16)/q2*+1;;/p-2
InChIKeyUKTSQKKKOJBSJH-UHFFFAOYSA-L
MW1052.84 g/mol
LogP11.97
Rot. Bonds12

About bis(2,2,3,3,4,4,5,5,5-nonafluoropentanoate);bis(triphenylsulfanium)

bis(2,2,3,3,4,4,5,5,5-nonafluoropentanoate);bis(triphenylsulfanium) (PubChem CID 175756801) has the molecular formula C46H30F18O4S2 and a molecular weight of 1052.84 g/mol. Its IUPAC name is bis(2,2,3,3,4,4,5,5,5-nonafluoropentanoate);bis(triphenylsulfanium).

Molecular Properties

Compound Namebis(2,2,3,3,4,4,5,5,5-nonafluoropentanoate);bis(triphenylsulfanium)
PubChem CID175756801
Molecular FormulaC46H30F18O4S2
Molecular Weight1052.84 g/mol
Exact Mass1052.13
IUPAC Namebis(2,2,3,3,4,4,5,5,5-nonafluoropentanoate);bis(triphenylsulfanium)
SMILESO=C([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.O=C([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/2C18H15S.2C5HF9O2/c2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;2*6-2(7,1(15)16)3(8,9)4(10,11)5(12,13)14/h2*1-15H;2*(H,15,16)/q2*+1;;/p-2
InChIKeyUKTSQKKKOJBSJH-UHFFFAOYSA-L
XLogP11.97
TPSA80.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001052.84
LogP ≤ 511.97
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

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
2,2,3,3-tetrafluorobutanedioate;bis(triphenylsulfanium)
CID 87756710
2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-tricosafluorododecanoate
CID 22174013
lithium 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-tricosafluorododecanoate
CID 23704960
potassium 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoate
CID 4253803
CID 71299621
CID 71299621
bis(4-methylphenyl)-phenylsulfanium;2,2,2-trifluoroacetate
CID 172792663
2,2,3,3,4,4,4-heptafluorobutanoate;bis((4-methoxyphenyl)-diphenylsulfanium);2,3,4,5-tetrafluorobenzoate
CID 159706129
3,3,3-trifluoro-2-methoxy-2-phenylpropanoate;triphenylsulfanium
CID 87756674
dipotassium;2,2,3,3,4,4,5,5-octafluorohexanedioate
CID 71669306
copper 2,2,3,3,4,4,5,5-octafluorohexanedioate
CID 175584674
bis(4-methoxyphenyl)-phenylsulfanium;2,2,2-trifluoroacetate
CID 172778932

Frequently Asked Questions

What is the IUPAC name of bis(2,2,3,3,4,4,5,5,5-nonafluoropentanoate);bis(triphenylsulfanium)?
The IUPAC name of bis(2,2,3,3,4,4,5,5,5-nonafluoropentanoate);bis(triphenylsulfanium) (CID 175756801) is bis(2,2,3,3,4,4,5,5,5-nonafluoropentanoate);bis(triphenylsulfanium).
What is the SMILES notation for bis(2,2,3,3,4,4,5,5,5-nonafluoropentanoate);bis(triphenylsulfanium)?
The canonical SMILES for bis(2,2,3,3,4,4,5,5,5-nonafluoropentanoate);bis(triphenylsulfanium) is O=C([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.O=C([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of bis(2,2,3,3,4,4,5,5,5-nonafluoropentanoate);bis(triphenylsulfanium)?
The InChIKey is UKTSQKKKOJBSJH-UHFFFAOYSA-L. The full InChI is InChI=1S/2C18H15S.2C5HF9O2/c2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;2*6-2(7,1(15)16)3(8,9)4(10,11)5(12,13)14/h2*1-15H;2*(H,15,16)/q2*+1;;/p-2.
What are the key properties of bis(2,2,3,3,4,4,5,5,5-nonafluoropentanoate);bis(triphenylsulfanium)?
bis(2,2,3,3,4,4,5,5,5-nonafluoropentanoate);bis(triphenylsulfanium) has a molecular weight of 1052.84 g/mol, XLogP of 11.97, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2,2,3,3,4,4,5,5,5-nonafluoropentanoate);bis(triphenylsulfanium) is sourced from PubChem (CID 175756801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).