bis(bis[4-[3,5-bis(trifluoromethyl)phenyl]sulfonyloxyphenyl]-phenylsulfanium);2,2,3,3,4,4,5,5-octafluoro-5-sulfonatopentanoate

C73H38F32O17S7 — CID 87388244

IUPACbis(bis[4-[3,5-bis(trifluoromethyl)phenyl]sulfonyloxyphenyl]-phenylsulfanium);2,2,3,3,4,4,5,5-octafluoro-5-sulfonatopentanoate
SMILESO=C([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)[O-].O=S(=O)(Oc1ccc([S+](c2ccccc2)c2ccc(OS(=O)(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)cc2)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.O=S(=O)(Oc1ccc([S+](c2ccccc2)c2ccc(OS(=O)(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)cc2)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/2C34H19F12O6S3.C5H2F8O5S/c2*35-31(36,37)20-14-21(32(38,39)40)17-29(16-20)54(47,48)51-24-6-10-27(11-7-24)53(26-4-2-1-3-5-26)28-12-8-25(9-13-28)52-55(49,50)30-18-22(33(41,42)43)15-23(19-30)34(44,45)46;6-2(7,1(14)15)3(8,9)4(10,11)5(12,13)19(16,17)18/h2*1-19H;(H,14,15)(H,16,17,18)/q2*+1;/p-2
InChIKeyGRFOXJSXUMUNSK-UHFFFAOYSA-L
MW2019.50 g/mol
LogP20.57
Rot. Bonds23

About bis(bis[4-[3,5-bis(trifluoromethyl)phenyl]sulfonyloxyphenyl]-phenylsulfanium);2,2,3,3,4,4,5,5-octafluoro-5-sulfonatopentanoate

bis(bis[4-[3,5-bis(trifluoromethyl)phenyl]sulfonyloxyphenyl]-phenylsulfanium);2,2,3,3,4,4,5,5-octafluoro-5-sulfonatopentanoate (PubChem CID 87388244) has the molecular formula C73H38F32O17S7 and a molecular weight of 2019.50 g/mol. Its IUPAC name is bis(bis[4-[3,5-bis(trifluoromethyl)phenyl]sulfonyloxyphenyl]-phenylsulfanium);2,2,3,3,4,4,5,5-octafluoro-5-sulfonatopentanoate.

Molecular Properties

Compound Namebis(bis[4-[3,5-bis(trifluoromethyl)phenyl]sulfonyloxyphenyl]-phenylsulfanium);2,2,3,3,4,4,5,5-octafluoro-5-sulfonatopentanoate
PubChem CID87388244
Molecular FormulaC73H38F32O17S7
Molecular Weight2019.50 g/mol
Exact Mass2017.96
IUPAC Namebis(bis[4-[3,5-bis(trifluoromethyl)phenyl]sulfonyloxyphenyl]-phenylsulfanium);2,2,3,3,4,4,5,5-octafluoro-5-sulfonatopentanoate
SMILESO=C([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)[O-].O=S(=O)(Oc1ccc([S+](c2ccccc2)c2ccc(OS(=O)(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)cc2)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.O=S(=O)(Oc1ccc([S+](c2ccccc2)c2ccc(OS(=O)(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)cc2)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/2C34H19F12O6S3.C5H2F8O5S/c2*35-31(36,37)20-14-21(32(38,39)40)17-29(16-20)54(47,48)51-24-6-10-27(11-7-24)53(26-4-2-1-3-5-26)28-12-8-25(9-13-28)52-55(49,50)30-18-22(33(41,42)43)15-23(19-30)34(44,45)46;6-2(7,1(14)15)3(8,9)4(10,11)5(12,13)19(16,17)18/h2*1-19H;(H,14,15)(H,16,17,18)/q2*+1;/p-2
InChIKeyGRFOXJSXUMUNSK-UHFFFAOYSA-L
XLogP20.57
TPSA270.81 Ų
H-Bond Donors
H-Bond Acceptors17
Rotatable Bonds23
Heavy Atoms129
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002019.50
LogP ≤ 520.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1017

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_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

bis(bis[4-[3,5-bis(trifluoromethyl)phenyl]sulfonyloxyphenyl]-phenylsulfanium);1,1,1,2,2,2-hexafluoroethane
CID 87552238
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(2,2,3,3,4,4,5,5,5-nonafluoropentanoate);bis(triphenylsulfanium)
CID 175756801
diphenyl-[4-(trifluoromethyl)phenyl]sulfanium;trifluoromethanesulfonate
CID 18759328
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
2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-tricosafluorododecanoate;triphenylsulfanium
CID 22345006
[4-(4-iodophenyl)sulfonyloxyphenyl]-diphenylsulfanium chloride
CID 175907983
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
2,2,3,3-tetrafluorobutanedioate;bis(triphenylsulfanium)
CID 87756710
diphenyl-(4-propan-2-yloxyphenyl)sulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
CID 159559917

Frequently Asked Questions

What is the IUPAC name of bis(bis[4-[3,5-bis(trifluoromethyl)phenyl]sulfonyloxyphenyl]-phenylsulfanium);2,2,3,3,4,4,5,5-octafluoro-5-sulfonatopentanoate?
The IUPAC name of bis(bis[4-[3,5-bis(trifluoromethyl)phenyl]sulfonyloxyphenyl]-phenylsulfanium);2,2,3,3,4,4,5,5-octafluoro-5-sulfonatopentanoate (CID 87388244) is bis(bis[4-[3,5-bis(trifluoromethyl)phenyl]sulfonyloxyphenyl]-phenylsulfanium);2,2,3,3,4,4,5,5-octafluoro-5-sulfonatopentanoate.
What is the SMILES notation for bis(bis[4-[3,5-bis(trifluoromethyl)phenyl]sulfonyloxyphenyl]-phenylsulfanium);2,2,3,3,4,4,5,5-octafluoro-5-sulfonatopentanoate?
The canonical SMILES for bis(bis[4-[3,5-bis(trifluoromethyl)phenyl]sulfonyloxyphenyl]-phenylsulfanium);2,2,3,3,4,4,5,5-octafluoro-5-sulfonatopentanoate is O=C([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)[O-].O=S(=O)(Oc1ccc([S+](c2ccccc2)c2ccc(OS(=O)(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)cc2)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.O=S(=O)(Oc1ccc([S+](c2ccccc2)c2ccc(OS(=O)(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)cc2)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of bis(bis[4-[3,5-bis(trifluoromethyl)phenyl]sulfonyloxyphenyl]-phenylsulfanium);2,2,3,3,4,4,5,5-octafluoro-5-sulfonatopentanoate?
The InChIKey is GRFOXJSXUMUNSK-UHFFFAOYSA-L. The full InChI is InChI=1S/2C34H19F12O6S3.C5H2F8O5S/c2*35-31(36,37)20-14-21(32(38,39)40)17-29(16-20)54(47,48)51-24-6-10-27(11-7-24)53(26-4-2-1-3-5-26)28-12-8-25(9-13-28)52-55(49,50)30-18-22(33(41,42)43)15-23(19-30)34(44,45)46;6-2(7,1(14)15)3(8,9)4(10,11)5(12,13)19(16,17)18/h2*1-19H;(H,14,15)(H,16,17,18)/q2*+1;/p-2.
What are the key properties of bis(bis[4-[3,5-bis(trifluoromethyl)phenyl]sulfonyloxyphenyl]-phenylsulfanium);2,2,3,3,4,4,5,5-octafluoro-5-sulfonatopentanoate?
bis(bis[4-[3,5-bis(trifluoromethyl)phenyl]sulfonyloxyphenyl]-phenylsulfanium);2,2,3,3,4,4,5,5-octafluoro-5-sulfonatopentanoate has a molecular weight of 2019.50 g/mol, XLogP of 20.57, 23 rotatable bonds, 0 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for bis(bis[4-[3,5-bis(trifluoromethyl)phenyl]sulfonyloxyphenyl]-phenylsulfanium);2,2,3,3,4,4,5,5-octafluoro-5-sulfonatopentanoate is sourced from PubChem (CID 87388244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).