1,1,2,2,3,3-hexafluorobutane-1-sulfonate;phenyl-bis(2,4,6-trifluorophenyl)phosphanium

C22H13F12O3PS — CID 158813064

IUPAC1,1,2,2,3,3-hexafluorobutane-1-sulfonate;phenyl-bis(2,4,6-trifluorophenyl)phosphanium
SMILESCC(F)(F)C(F)(F)C(F)(F)S(=O)(=O)[O-].Fc1cc(F)c([PH+](c2ccccc2)c2c(F)cc(F)cc2F)c(F)c1
InChIInChI=1S/C18H9F6P.C4H4F6O3S/c19-10-6-13(21)17(14(22)7-10)25(12-4-2-1-3-5-12)18-15(23)8-11(20)9-16(18)24;1-2(5,6)3(7,8)4(9,10)14(11,12)13/h1-9H;1H3,(H,11,12,13)
InChIKeyIUXSXUNXBLZSNQ-UHFFFAOYSA-N
MW616.36 g/mol
LogP5.43
Rot. Bonds6

About 1,1,2,2,3,3-hexafluorobutane-1-sulfonate;phenyl-bis(2,4,6-trifluorophenyl)phosphanium

1,1,2,2,3,3-hexafluorobutane-1-sulfonate;phenyl-bis(2,4,6-trifluorophenyl)phosphanium (PubChem CID 158813064) has the molecular formula C22H13F12O3PS and a molecular weight of 616.36 g/mol. Its IUPAC name is 1,1,2,2,3,3-hexafluorobutane-1-sulfonate;phenyl-bis(2,4,6-trifluorophenyl)phosphanium.

Molecular Properties

Compound Name1,1,2,2,3,3-hexafluorobutane-1-sulfonate;phenyl-bis(2,4,6-trifluorophenyl)phosphanium
PubChem CID158813064
Molecular FormulaC22H13F12O3PS
Molecular Weight616.36 g/mol
Exact Mass616.01
IUPAC Name1,1,2,2,3,3-hexafluorobutane-1-sulfonate;phenyl-bis(2,4,6-trifluorophenyl)phosphanium
SMILESCC(F)(F)C(F)(F)C(F)(F)S(=O)(=O)[O-].Fc1cc(F)c([PH+](c2ccccc2)c2c(F)cc(F)cc2F)c(F)c1
InChIInChI=1S/C18H9F6P.C4H4F6O3S/c19-10-6-13(21)17(14(22)7-10)25(12-4-2-1-3-5-12)18-15(23)8-11(20)9-16(18)24;1-2(5,6)3(7,8)4(9,10)14(11,12)13/h1-9H;1H3,(H,11,12,13)
InChIKeyIUXSXUNXBLZSNQ-UHFFFAOYSA-N
XLogP5.43
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.36
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,1,2,2,3,3-hexafluorobutane-1-sulfonate;phenyl-bis(2,4,6-trifluorophenyl)phosphanium?
The IUPAC name of 1,1,2,2,3,3-hexafluorobutane-1-sulfonate;phenyl-bis(2,4,6-trifluorophenyl)phosphanium (CID 158813064) is 1,1,2,2,3,3-hexafluorobutane-1-sulfonate;phenyl-bis(2,4,6-trifluorophenyl)phosphanium.
What is the SMILES notation for 1,1,2,2,3,3-hexafluorobutane-1-sulfonate;phenyl-bis(2,4,6-trifluorophenyl)phosphanium?
The canonical SMILES for 1,1,2,2,3,3-hexafluorobutane-1-sulfonate;phenyl-bis(2,4,6-trifluorophenyl)phosphanium is CC(F)(F)C(F)(F)C(F)(F)S(=O)(=O)[O-].Fc1cc(F)c([PH+](c2ccccc2)c2c(F)cc(F)cc2F)c(F)c1.
What is the InChIKey of 1,1,2,2,3,3-hexafluorobutane-1-sulfonate;phenyl-bis(2,4,6-trifluorophenyl)phosphanium?
The InChIKey is IUXSXUNXBLZSNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H9F6P.C4H4F6O3S/c19-10-6-13(21)17(14(22)7-10)25(12-4-2-1-3-5-12)18-15(23)8-11(20)9-16(18)24;1-2(5,6)3(7,8)4(9,10)14(11,12)13/h1-9H;1H3,(H,11,12,13).
What are the key properties of 1,1,2,2,3,3-hexafluorobutane-1-sulfonate;phenyl-bis(2,4,6-trifluorophenyl)phosphanium?
1,1,2,2,3,3-hexafluorobutane-1-sulfonate;phenyl-bis(2,4,6-trifluorophenyl)phosphanium has a molecular weight of 616.36 g/mol, XLogP of 5.43, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2,2,3,3-hexafluorobutane-1-sulfonate;phenyl-bis(2,4,6-trifluorophenyl)phosphanium is sourced from PubChem (CID 158813064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).