1,1,2,2,3,3-hexafluorobutane-1-sulfonate;(4-hydroxy-3,5-dimethylphenyl)-diphenylsulfanium

C24H22F6O4S2 — CID 157388254

IUPAC1,1,2,2,3,3-hexafluorobutane-1-sulfonate;(4-hydroxy-3,5-dimethylphenyl)-diphenylsulfanium
SMILESCC(F)(F)C(F)(F)C(F)(F)S(=O)(=O)[O-].Cc1cc([S+](c2ccccc2)c2ccccc2)cc(C)c1O
InChIInChI=1S/C20H18OS.C4H4F6O3S/c1-15-13-19(14-16(2)20(15)21)22(17-9-5-3-6-10-17)18-11-7-4-8-12-18;1-2(5,6)3(7,8)4(9,10)14(11,12)13/h3-14H,1-2H3;1H3,(H,11,12,13)
InChIKeyBLROUPRLKOFAAU-UHFFFAOYSA-N
MW552.56 g/mol
LogP6.52
Rot. Bonds6

About 1,1,2,2,3,3-hexafluorobutane-1-sulfonate;(4-hydroxy-3,5-dimethylphenyl)-diphenylsulfanium

1,1,2,2,3,3-hexafluorobutane-1-sulfonate;(4-hydroxy-3,5-dimethylphenyl)-diphenylsulfanium (PubChem CID 157388254) has the molecular formula C24H22F6O4S2 and a molecular weight of 552.56 g/mol. Its IUPAC name is 1,1,2,2,3,3-hexafluorobutane-1-sulfonate;(4-hydroxy-3,5-dimethylphenyl)-diphenylsulfanium.

Molecular Properties

Compound Name1,1,2,2,3,3-hexafluorobutane-1-sulfonate;(4-hydroxy-3,5-dimethylphenyl)-diphenylsulfanium
PubChem CID157388254
Molecular FormulaC24H22F6O4S2
Molecular Weight552.56 g/mol
Exact Mass552.09
IUPAC Name1,1,2,2,3,3-hexafluorobutane-1-sulfonate;(4-hydroxy-3,5-dimethylphenyl)-diphenylsulfanium
SMILESCC(F)(F)C(F)(F)C(F)(F)S(=O)(=O)[O-].Cc1cc([S+](c2ccccc2)c2ccccc2)cc(C)c1O
InChIInChI=1S/C20H18OS.C4H4F6O3S/c1-15-13-19(14-16(2)20(15)21)22(17-9-5-3-6-10-17)18-11-7-4-8-12-18;1-2(5,6)3(7,8)4(9,10)14(11,12)13/h3-14H,1-2H3;1H3,(H,11,12,13)
InChIKeyBLROUPRLKOFAAU-UHFFFAOYSA-N
XLogP6.52
TPSA77.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.56
LogP ≤ 56.52
H-Bond Donors ≤ 51
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'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

1,1,2,2,3,3,4,4-octafluorobutane-1,4-disulfonate;bis(triphenylsulfanium)
CID 87079447
(4-hydroxy-3,5-dimethylphenyl)-diphenylsulfanium chloride
CID 172691925
(4-hydroxy-3,5-dimethylphenyl)-diphenylsulfanium bromide
CID 165110171
potassium;hydride;1,1,2,2,3,3,4,4-octafluorobutane-1,4-disulfonate;1,1,2,2,3,3,4,4-octafluorobutane-1,4-disulfonic acid;bis(triphenylsulfanium)
CID 173117711
1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate;(4-hydroxyphenyl)-diphenylsulfanium
CID 22023924
bis([4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium);1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;trifluoromethanesulfonate
CID 157300393
1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;tris(4-hydroxyphenyl)sulfanium
CID 22023915
bis(4-fluorophenyl)-phenylsulfanium;1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate
CID 23132932
bis(4-chlorophenyl)-phenylsulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
CID 23133095
bis((4-methylsulfonylphenyl)-diphenylsulfanium);bis(trifluoromethanesulfonate)
CID 158271504
(3-methoxyphenyl)-diphenylsulfanium;1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane-1-sulfonate
CID 23132902
phenyl-bis[4-(trifluoromethyl)phenyl]sulfanium;1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane-1-sulfonate
CID 23132999

Frequently Asked Questions

What is the IUPAC name of 1,1,2,2,3,3-hexafluorobutane-1-sulfonate;(4-hydroxy-3,5-dimethylphenyl)-diphenylsulfanium?
The IUPAC name of 1,1,2,2,3,3-hexafluorobutane-1-sulfonate;(4-hydroxy-3,5-dimethylphenyl)-diphenylsulfanium (CID 157388254) is 1,1,2,2,3,3-hexafluorobutane-1-sulfonate;(4-hydroxy-3,5-dimethylphenyl)-diphenylsulfanium.
What is the SMILES notation for 1,1,2,2,3,3-hexafluorobutane-1-sulfonate;(4-hydroxy-3,5-dimethylphenyl)-diphenylsulfanium?
The canonical SMILES for 1,1,2,2,3,3-hexafluorobutane-1-sulfonate;(4-hydroxy-3,5-dimethylphenyl)-diphenylsulfanium is CC(F)(F)C(F)(F)C(F)(F)S(=O)(=O)[O-].Cc1cc([S+](c2ccccc2)c2ccccc2)cc(C)c1O.
What is the InChIKey of 1,1,2,2,3,3-hexafluorobutane-1-sulfonate;(4-hydroxy-3,5-dimethylphenyl)-diphenylsulfanium?
The InChIKey is BLROUPRLKOFAAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18OS.C4H4F6O3S/c1-15-13-19(14-16(2)20(15)21)22(17-9-5-3-6-10-17)18-11-7-4-8-12-18;1-2(5,6)3(7,8)4(9,10)14(11,12)13/h3-14H,1-2H3;1H3,(H,11,12,13).
What are the key properties of 1,1,2,2,3,3-hexafluorobutane-1-sulfonate;(4-hydroxy-3,5-dimethylphenyl)-diphenylsulfanium?
1,1,2,2,3,3-hexafluorobutane-1-sulfonate;(4-hydroxy-3,5-dimethylphenyl)-diphenylsulfanium has a molecular weight of 552.56 g/mol, XLogP of 6.52, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2,2,3,3-hexafluorobutane-1-sulfonate;(4-hydroxy-3,5-dimethylphenyl)-diphenylsulfanium is sourced from PubChem (CID 157388254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).