bis(4-tert-butylphenyl)phosphanium;1,1,2,2,3,3-hexafluorobutane-1-sulfonate

C24H31F6O3PS — CID 158013276

IUPACbis(4-tert-butylphenyl)phosphanium;1,1,2,2,3,3-hexafluorobutane-1-sulfonate
SMILESCC(C)(C)c1ccc([PH2+]c2ccc(C(C)(C)C)cc2)cc1.CC(F)(F)C(F)(F)C(F)(F)S(=O)(=O)[O-]
InChIInChI=1S/C20H27P.C4H4F6O3S/c1-19(2,3)15-7-11-17(12-8-15)21-18-13-9-16(10-14-18)20(4,5)6;1-2(5,6)3(7,8)4(9,10)14(11,12)13/h7-14,21H,1-6H3;1H3,(H,11,12,13)
InChIKeyFFDSEWYEOUMXGX-UHFFFAOYSA-N
MW544.54 g/mol
LogP6.06
Rot. Bonds5

About bis(4-tert-butylphenyl)phosphanium;1,1,2,2,3,3-hexafluorobutane-1-sulfonate

bis(4-tert-butylphenyl)phosphanium;1,1,2,2,3,3-hexafluorobutane-1-sulfonate (PubChem CID 158013276) has the molecular formula C24H31F6O3PS and a molecular weight of 544.54 g/mol. Its IUPAC name is bis(4-tert-butylphenyl)phosphanium;1,1,2,2,3,3-hexafluorobutane-1-sulfonate.

Molecular Properties

Compound Namebis(4-tert-butylphenyl)phosphanium;1,1,2,2,3,3-hexafluorobutane-1-sulfonate
PubChem CID158013276
Molecular FormulaC24H31F6O3PS
Molecular Weight544.54 g/mol
Exact Mass544.16
IUPAC Namebis(4-tert-butylphenyl)phosphanium;1,1,2,2,3,3-hexafluorobutane-1-sulfonate
SMILESCC(C)(C)c1ccc([PH2+]c2ccc(C(C)(C)C)cc2)cc1.CC(F)(F)C(F)(F)C(F)(F)S(=O)(=O)[O-]
InChIInChI=1S/C20H27P.C4H4F6O3S/c1-19(2,3)15-7-11-17(12-8-15)21-18-13-9-16(10-14-18)20(4,5)6;1-2(5,6)3(7,8)4(9,10)14(11,12)13/h7-14,21H,1-6H3;1H3,(H,11,12,13)
InChIKeyFFDSEWYEOUMXGX-UHFFFAOYSA-N
XLogP6.06
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.54
LogP ≤ 56.06
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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Related Compounds

bis[4-(trifluoromethyl)phenyl]phosphanium;trifluoromethanesulfonate
CID 159279842
1,1,2,2,3,3-hexafluorobutane-1-sulfonic acid;tris(4-tert-butylphenyl)phosphane
CID 171922881
1,1,2,2,3,3-hexafluorobutane-1-sulfonate;phenyl-bis(2,4,6-trifluorophenyl)phosphanium
CID 158813064
1,1,2,2,3,3-hexafluorobutane-1-sulfonate;(4-hydroxy-3,5-dimethylphenyl)-diphenylsulfanium
CID 157388254
1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-hexadecafluorooctane-1,8-disulfonate
CID 58716102
1,1,2,2,3,3,4,4,5,5-decafluoropentane-1,5-disulfonate
CID 58716100
zinc bis(4-tert-butylbenzenesulfonate)
CID 139716478
1,1,2,2,3,3,3-heptafluoropropane-1-sulfonate;tetramethylazanium
CID 23287339
bis(2-tert-butylphenyl)phosphanium;trifluoromethanesulfonate
CID 158228676
bis(bis(4-chlorophenyl)-phenylsulfanium);(4-tert-butylphenyl)-diphenylsulfanium;chloro(difluoro)methanesulfonate;1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
CID 159249515
(4-tert-butylphenyl)-oxido-oxo-sulfanylidene-λ6-sulfane
CID 3494160
silver 1,1,2,2,3,3,3-heptafluoropropane-1-sulfonate
CID 88642392

Frequently Asked Questions

What is the IUPAC name of bis(4-tert-butylphenyl)phosphanium;1,1,2,2,3,3-hexafluorobutane-1-sulfonate?
The IUPAC name of bis(4-tert-butylphenyl)phosphanium;1,1,2,2,3,3-hexafluorobutane-1-sulfonate (CID 158013276) is bis(4-tert-butylphenyl)phosphanium;1,1,2,2,3,3-hexafluorobutane-1-sulfonate.
What is the SMILES notation for bis(4-tert-butylphenyl)phosphanium;1,1,2,2,3,3-hexafluorobutane-1-sulfonate?
The canonical SMILES for bis(4-tert-butylphenyl)phosphanium;1,1,2,2,3,3-hexafluorobutane-1-sulfonate is CC(C)(C)c1ccc([PH2+]c2ccc(C(C)(C)C)cc2)cc1.CC(F)(F)C(F)(F)C(F)(F)S(=O)(=O)[O-].
What is the InChIKey of bis(4-tert-butylphenyl)phosphanium;1,1,2,2,3,3-hexafluorobutane-1-sulfonate?
The InChIKey is FFDSEWYEOUMXGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27P.C4H4F6O3S/c1-19(2,3)15-7-11-17(12-8-15)21-18-13-9-16(10-14-18)20(4,5)6;1-2(5,6)3(7,8)4(9,10)14(11,12)13/h7-14,21H,1-6H3;1H3,(H,11,12,13).
What are the key properties of bis(4-tert-butylphenyl)phosphanium;1,1,2,2,3,3-hexafluorobutane-1-sulfonate?
bis(4-tert-butylphenyl)phosphanium;1,1,2,2,3,3-hexafluorobutane-1-sulfonate has a molecular weight of 544.54 g/mol, XLogP of 6.06, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-tert-butylphenyl)phosphanium;1,1,2,2,3,3-hexafluorobutane-1-sulfonate is sourced from PubChem (CID 158013276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).