1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;tris(4-hydroxyphenyl)sulfanium

C22H15F9O6S2 — CID 22023915

IUPAC1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;tris(4-hydroxyphenyl)sulfanium
SMILESO=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.Oc1ccc([S+](c2ccc(O)cc2)c2ccc(O)cc2)cc1
InChIInChI=1S/C18H14O3S.C4HF9O3S/c19-13-1-7-16(8-2-13)22(17-9-3-14(20)4-10-17)18-11-5-15(21)6-12-18;5-1(6,3(9,10)11)2(7,8)4(12,13)17(14,15)16/h1-12H,(H2-,19,20,21);(H,14,15,16)
InChIKeyJLVSJTRIURFPMI-UHFFFAOYSA-N
MW610.47 g/mol
LogP5.86
Rot. Bonds6

About 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;tris(4-hydroxyphenyl)sulfanium

1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;tris(4-hydroxyphenyl)sulfanium (PubChem CID 22023915) has the molecular formula C22H15F9O6S2 and a molecular weight of 610.47 g/mol. Its IUPAC name is 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;tris(4-hydroxyphenyl)sulfanium.

Molecular Properties

Compound Name1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;tris(4-hydroxyphenyl)sulfanium
PubChem CID22023915
Molecular FormulaC22H15F9O6S2
Molecular Weight610.47 g/mol
Exact Mass610.02
IUPAC Name1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;tris(4-hydroxyphenyl)sulfanium
SMILESO=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.Oc1ccc([S+](c2ccc(O)cc2)c2ccc(O)cc2)cc1
InChIInChI=1S/C18H14O3S.C4HF9O3S/c19-13-1-7-16(8-2-13)22(17-9-3-14(20)4-10-17)18-11-5-15(21)6-12-18;5-1(6,3(9,10)11)2(7,8)4(12,13)17(14,15)16/h1-12H,(H2-,19,20,21);(H,14,15,16)
InChIKeyJLVSJTRIURFPMI-UHFFFAOYSA-N
XLogP5.86
TPSA117.89 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.47
LogP ≤ 55.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate;(4-hydroxyphenyl)-diphenylsulfanium
CID 22023924
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
1,1,2,2,3,3,4,4-octafluorobutane-1,4-disulfonate;bis(triphenylsulfanium)
CID 87079447
phenyl-bis[4-(trifluoromethyl)phenyl]sulfanium;1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane-1-sulfonate
CID 23132999
bis(4-fluorophenyl)-(4-hydroxyphenyl)sulfanium;trifluoromethanesulfonate
CID 18411309
1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate;(4-methoxyphenyl)-diphenylsulfanium
CID 22023849
bis([4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium);1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;trifluoromethanesulfonate
CID 157300393
[4-(4-benzoylphenyl)sulfanylphenyl]-diphenylsulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
CID 159479771
diphenyl-(4-propan-2-yloxyphenyl)sulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
CID 159559917
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
(4-butylphenyl)-diphenylsulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
CID 159291945

Frequently Asked Questions

What is the IUPAC name of 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;tris(4-hydroxyphenyl)sulfanium?
The IUPAC name of 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;tris(4-hydroxyphenyl)sulfanium (CID 22023915) is 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;tris(4-hydroxyphenyl)sulfanium.
What is the SMILES notation for 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;tris(4-hydroxyphenyl)sulfanium?
The canonical SMILES for 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;tris(4-hydroxyphenyl)sulfanium is O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.Oc1ccc([S+](c2ccc(O)cc2)c2ccc(O)cc2)cc1.
What is the InChIKey of 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;tris(4-hydroxyphenyl)sulfanium?
The InChIKey is JLVSJTRIURFPMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14O3S.C4HF9O3S/c19-13-1-7-16(8-2-13)22(17-9-3-14(20)4-10-17)18-11-5-15(21)6-12-18;5-1(6,3(9,10)11)2(7,8)4(12,13)17(14,15)16/h1-12H,(H2-,19,20,21);(H,14,15,16).
What are the key properties of 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;tris(4-hydroxyphenyl)sulfanium?
1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;tris(4-hydroxyphenyl)sulfanium has a molecular weight of 610.47 g/mol, XLogP of 5.86, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;tris(4-hydroxyphenyl)sulfanium is sourced from PubChem (CID 22023915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).