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

C72H38F30O17S7 — CID 87388048

IUPACbis(bis[4-[3,5-bis(trifluoromethyl)phenyl]sulfonyloxyphenyl]-phenylsulfanium);2,2,3,3,4,4-hexafluoro-4-sulfonatobutanoate
SMILESO=C([O-])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.C4H2F6O5S/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;5-2(6,1(11)12)3(7,8)4(9,10)16(13,14)15/h2*1-19H;(H,11,12)(H,13,14,15)/q2*+1;/p-2
InChIKeyIJLJPVMCMJYWSY-UHFFFAOYSA-L
MW1969.49 g/mol
LogP19.93
Rot. Bonds22

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

bis(bis[4-[3,5-bis(trifluoromethyl)phenyl]sulfonyloxyphenyl]-phenylsulfanium);2,2,3,3,4,4-hexafluoro-4-sulfonatobutanoate (PubChem CID 87388048) has the molecular formula C72H38F30O17S7 and a molecular weight of 1969.49 g/mol. Its IUPAC name is bis(bis[4-[3,5-bis(trifluoromethyl)phenyl]sulfonyloxyphenyl]-phenylsulfanium);2,2,3,3,4,4-hexafluoro-4-sulfonatobutanoate.

Molecular Properties

Compound Namebis(bis[4-[3,5-bis(trifluoromethyl)phenyl]sulfonyloxyphenyl]-phenylsulfanium);2,2,3,3,4,4-hexafluoro-4-sulfonatobutanoate
PubChem CID87388048
Molecular FormulaC72H38F30O17S7
Molecular Weight1969.49 g/mol
Exact Mass1967.97
IUPAC Namebis(bis[4-[3,5-bis(trifluoromethyl)phenyl]sulfonyloxyphenyl]-phenylsulfanium);2,2,3,3,4,4-hexafluoro-4-sulfonatobutanoate
SMILESO=C([O-])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.C4H2F6O5S/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;5-2(6,1(11)12)3(7,8)4(9,10)16(13,14)15/h2*1-19H;(H,11,12)(H,13,14,15)/q2*+1;/p-2
InChIKeyIJLJPVMCMJYWSY-UHFFFAOYSA-L
XLogP19.93
TPSA270.81 Ų
H-Bond Donors
H-Bond Acceptors17
Rotatable Bonds22
Heavy Atoms126
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001969.49
LogP ≤ 519.93
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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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-hexafluoro-4-sulfonatobutanoate?
The IUPAC name of bis(bis[4-[3,5-bis(trifluoromethyl)phenyl]sulfonyloxyphenyl]-phenylsulfanium);2,2,3,3,4,4-hexafluoro-4-sulfonatobutanoate (CID 87388048) is bis(bis[4-[3,5-bis(trifluoromethyl)phenyl]sulfonyloxyphenyl]-phenylsulfanium);2,2,3,3,4,4-hexafluoro-4-sulfonatobutanoate.
What is the SMILES notation for bis(bis[4-[3,5-bis(trifluoromethyl)phenyl]sulfonyloxyphenyl]-phenylsulfanium);2,2,3,3,4,4-hexafluoro-4-sulfonatobutanoate?
The canonical SMILES for bis(bis[4-[3,5-bis(trifluoromethyl)phenyl]sulfonyloxyphenyl]-phenylsulfanium);2,2,3,3,4,4-hexafluoro-4-sulfonatobutanoate is O=C([O-])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-hexafluoro-4-sulfonatobutanoate?
The InChIKey is IJLJPVMCMJYWSY-UHFFFAOYSA-L. The full InChI is InChI=1S/2C34H19F12O6S3.C4H2F6O5S/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;5-2(6,1(11)12)3(7,8)4(9,10)16(13,14)15/h2*1-19H;(H,11,12)(H,13,14,15)/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-hexafluoro-4-sulfonatobutanoate?
bis(bis[4-[3,5-bis(trifluoromethyl)phenyl]sulfonyloxyphenyl]-phenylsulfanium);2,2,3,3,4,4-hexafluoro-4-sulfonatobutanoate has a molecular weight of 1969.49 g/mol, XLogP of 19.93, 22 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-hexafluoro-4-sulfonatobutanoate is sourced from PubChem (CID 87388048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).