bis(bis[4-[3,5-bis(trifluoromethyl)phenyl]sulfonyloxyphenyl]-phenylsulfanium);1,1,2,2,3,3,4,4-octafluorobutane-1,4-disulfonate

C72H38F32O18S8 — CID 87387650

IUPACbis(bis[4-[3,5-bis(trifluoromethyl)phenyl]sulfonyloxyphenyl]-phenylsulfanium);1,1,2,2,3,3,4,4-octafluorobutane-1,4-disulfonate
SMILESO=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.O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)[O-]
InChIInChI=1S/2C34H19F12O6S3.C4H2F8O6S2/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;5-1(6,3(9,10)19(13,14)15)2(7,8)4(11,12)20(16,17)18/h2*1-19H;(H,13,14,15)(H,16,17,18)/q2*+1;/p-2
InChIKeyRKJSXHXRZSEOMB-UHFFFAOYSA-L
MW2055.55 g/mol
LogP21.32
Rot. Bonds23

About bis(bis[4-[3,5-bis(trifluoromethyl)phenyl]sulfonyloxyphenyl]-phenylsulfanium);1,1,2,2,3,3,4,4-octafluorobutane-1,4-disulfonate

bis(bis[4-[3,5-bis(trifluoromethyl)phenyl]sulfonyloxyphenyl]-phenylsulfanium);1,1,2,2,3,3,4,4-octafluorobutane-1,4-disulfonate (PubChem CID 87387650) has the molecular formula C72H38F32O18S8 and a molecular weight of 2055.55 g/mol. Its IUPAC name is bis(bis[4-[3,5-bis(trifluoromethyl)phenyl]sulfonyloxyphenyl]-phenylsulfanium);1,1,2,2,3,3,4,4-octafluorobutane-1,4-disulfonate.

Molecular Properties

Compound Namebis(bis[4-[3,5-bis(trifluoromethyl)phenyl]sulfonyloxyphenyl]-phenylsulfanium);1,1,2,2,3,3,4,4-octafluorobutane-1,4-disulfonate
PubChem CID87387650
Molecular FormulaC72H38F32O18S8
Molecular Weight2055.55 g/mol
Exact Mass2053.93
IUPAC Namebis(bis[4-[3,5-bis(trifluoromethyl)phenyl]sulfonyloxyphenyl]-phenylsulfanium);1,1,2,2,3,3,4,4-octafluorobutane-1,4-disulfonate
SMILESO=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.O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)[O-]
InChIInChI=1S/2C34H19F12O6S3.C4H2F8O6S2/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;5-1(6,3(9,10)19(13,14)15)2(7,8)4(11,12)20(16,17)18/h2*1-19H;(H,13,14,15)(H,16,17,18)/q2*+1;/p-2
InChIKeyRKJSXHXRZSEOMB-UHFFFAOYSA-L
XLogP21.32
TPSA287.88 Ų
H-Bond Donors
H-Bond Acceptors18
Rotatable Bonds23
Heavy Atoms130
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002055.55
LogP ≤ 521.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1018

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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Frequently Asked Questions

What is the IUPAC name of bis(bis[4-[3,5-bis(trifluoromethyl)phenyl]sulfonyloxyphenyl]-phenylsulfanium);1,1,2,2,3,3,4,4-octafluorobutane-1,4-disulfonate?
The IUPAC name of bis(bis[4-[3,5-bis(trifluoromethyl)phenyl]sulfonyloxyphenyl]-phenylsulfanium);1,1,2,2,3,3,4,4-octafluorobutane-1,4-disulfonate (CID 87387650) is bis(bis[4-[3,5-bis(trifluoromethyl)phenyl]sulfonyloxyphenyl]-phenylsulfanium);1,1,2,2,3,3,4,4-octafluorobutane-1,4-disulfonate.
What is the SMILES notation for bis(bis[4-[3,5-bis(trifluoromethyl)phenyl]sulfonyloxyphenyl]-phenylsulfanium);1,1,2,2,3,3,4,4-octafluorobutane-1,4-disulfonate?
The canonical SMILES for bis(bis[4-[3,5-bis(trifluoromethyl)phenyl]sulfonyloxyphenyl]-phenylsulfanium);1,1,2,2,3,3,4,4-octafluorobutane-1,4-disulfonate is 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.O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)[O-].
What is the InChIKey of bis(bis[4-[3,5-bis(trifluoromethyl)phenyl]sulfonyloxyphenyl]-phenylsulfanium);1,1,2,2,3,3,4,4-octafluorobutane-1,4-disulfonate?
The InChIKey is RKJSXHXRZSEOMB-UHFFFAOYSA-L. The full InChI is InChI=1S/2C34H19F12O6S3.C4H2F8O6S2/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;5-1(6,3(9,10)19(13,14)15)2(7,8)4(11,12)20(16,17)18/h2*1-19H;(H,13,14,15)(H,16,17,18)/q2*+1;/p-2.
What are the key properties of bis(bis[4-[3,5-bis(trifluoromethyl)phenyl]sulfonyloxyphenyl]-phenylsulfanium);1,1,2,2,3,3,4,4-octafluorobutane-1,4-disulfonate?
bis(bis[4-[3,5-bis(trifluoromethyl)phenyl]sulfonyloxyphenyl]-phenylsulfanium);1,1,2,2,3,3,4,4-octafluorobutane-1,4-disulfonate has a molecular weight of 2055.55 g/mol, XLogP of 21.32, 23 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for bis(bis[4-[3,5-bis(trifluoromethyl)phenyl]sulfonyloxyphenyl]-phenylsulfanium);1,1,2,2,3,3,4,4-octafluorobutane-1,4-disulfonate is sourced from PubChem (CID 87387650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).