1,1,2,2,3,3-hexafluorobutane-1-sulfonic acid;phenyl-bis(2,4,6-trifluorophenyl)phosphane

C22H13F12O3PS — CID 171922732

IUPAC1,1,2,2,3,3-hexafluorobutane-1-sulfonic acid;phenyl-bis(2,4,6-trifluorophenyl)phosphane
SMILESCC(F)(F)C(F)(F)C(F)(F)S(=O)(=O)O.Fc1cc(F)c(P(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
LogP6.04
Rot. Bonds6

About 1,1,2,2,3,3-hexafluorobutane-1-sulfonic acid;phenyl-bis(2,4,6-trifluorophenyl)phosphane

1,1,2,2,3,3-hexafluorobutane-1-sulfonic acid;phenyl-bis(2,4,6-trifluorophenyl)phosphane (PubChem CID 171922732) 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-sulfonic acid;phenyl-bis(2,4,6-trifluorophenyl)phosphane.

Molecular Properties

Compound Name1,1,2,2,3,3-hexafluorobutane-1-sulfonic acid;phenyl-bis(2,4,6-trifluorophenyl)phosphane
PubChem CID171922732
Molecular FormulaC22H13F12O3PS
Molecular Weight616.36 g/mol
Exact Mass616.01
IUPAC Name1,1,2,2,3,3-hexafluorobutane-1-sulfonic acid;phenyl-bis(2,4,6-trifluorophenyl)phosphane
SMILESCC(F)(F)C(F)(F)C(F)(F)S(=O)(=O)O.Fc1cc(F)c(P(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
XLogP6.04
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.36
LogP ≤ 56.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-sulfonic acid;phenyl-bis(2,4,6-trifluorophenyl)phosphane?
The IUPAC name of 1,1,2,2,3,3-hexafluorobutane-1-sulfonic acid;phenyl-bis(2,4,6-trifluorophenyl)phosphane (CID 171922732) is 1,1,2,2,3,3-hexafluorobutane-1-sulfonic acid;phenyl-bis(2,4,6-trifluorophenyl)phosphane.
What is the SMILES notation for 1,1,2,2,3,3-hexafluorobutane-1-sulfonic acid;phenyl-bis(2,4,6-trifluorophenyl)phosphane?
The canonical SMILES for 1,1,2,2,3,3-hexafluorobutane-1-sulfonic acid;phenyl-bis(2,4,6-trifluorophenyl)phosphane is CC(F)(F)C(F)(F)C(F)(F)S(=O)(=O)O.Fc1cc(F)c(P(c2ccccc2)c2c(F)cc(F)cc2F)c(F)c1.
What is the InChIKey of 1,1,2,2,3,3-hexafluorobutane-1-sulfonic acid;phenyl-bis(2,4,6-trifluorophenyl)phosphane?
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-sulfonic acid;phenyl-bis(2,4,6-trifluorophenyl)phosphane?
1,1,2,2,3,3-hexafluorobutane-1-sulfonic acid;phenyl-bis(2,4,6-trifluorophenyl)phosphane has a molecular weight of 616.36 g/mol, XLogP of 6.04, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2,2,3,3-hexafluorobutane-1-sulfonic acid;phenyl-bis(2,4,6-trifluorophenyl)phosphane is sourced from PubChem (CID 171922732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).