disodium;bis(bis(3,5-dimethylphenyl)-methylsulfanium);carbanylium;ethane;methane;trifluoromethane;trifluoromethanesulfonate;sulfite

C46H73F6Na2O6S4+3 — CID 161001259

IUPACdisodium;bis(bis(3,5-dimethylphenyl)-methylsulfanium);carbanylium;ethane;methane;trifluoromethane;trifluoromethanesulfonate;sulfite
SMILESC.CC.CC.CC.CC.Cc1cc(C)cc([S+](C)c2cc(C)cc(C)c2)c1.Cc1cc(C)cc([S+](C)c2cc(C)cc(C)c2)c1.F[C+](F)F.O=S(=O)([O-])C(F)(F)F.O=S([O-])[O-].[CH3+].[Na+].[Na+]
InChIInChI=1S/2C17H21S.4C2H6.CHF3O3S.CF3.CH4.CH3.2Na.H2O3S/c2*1-12-6-13(2)9-16(8-12)18(5)17-10-14(3)7-15(4)11-17;4*1-2;2-1(3,4)8(5,6)7;2-1(3)4;;;;;1-4(2)3/h2*6-11H,1-5H3;4*1-2H3;(H,5,6,7);;1H4;1H3;;;(H2,1,2,3)/q2*+1;;;;;;+1;;3*+1;/p-3
InChIKeyQKLIUHLXSVBCKB-UHFFFAOYSA-K
MW1010.32 g/mol
LogP8.76
Rot. Bonds4

About disodium;bis(bis(3,5-dimethylphenyl)-methylsulfanium);carbanylium;ethane;methane;trifluoromethane;trifluoromethanesulfonate;sulfite

disodium;bis(bis(3,5-dimethylphenyl)-methylsulfanium);carbanylium;ethane;methane;trifluoromethane;trifluoromethanesulfonate;sulfite (PubChem CID 161001259) has the molecular formula C46H73F6Na2O6S4+3 and a molecular weight of 1010.32 g/mol. Its IUPAC name is disodium;bis(bis(3,5-dimethylphenyl)-methylsulfanium);carbanylium;ethane;methane;trifluoromethane;trifluoromethanesulfonate;sulfite.

Molecular Properties

Compound Namedisodium;bis(bis(3,5-dimethylphenyl)-methylsulfanium);carbanylium;ethane;methane;trifluoromethane;trifluoromethanesulfonate;sulfite
PubChem CID161001259
Molecular FormulaC46H73F6Na2O6S4+3
Molecular Weight1010.32 g/mol
Exact Mass1009.40
IUPAC Namedisodium;bis(bis(3,5-dimethylphenyl)-methylsulfanium);carbanylium;ethane;methane;trifluoromethane;trifluoromethanesulfonate;sulfite
SMILESC.CC.CC.CC.CC.Cc1cc(C)cc([S+](C)c2cc(C)cc(C)c2)c1.Cc1cc(C)cc([S+](C)c2cc(C)cc(C)c2)c1.F[C+](F)F.O=S(=O)([O-])C(F)(F)F.O=S([O-])[O-].[CH3+].[Na+].[Na+]
InChIInChI=1S/2C17H21S.4C2H6.CHF3O3S.CF3.CH4.CH3.2Na.H2O3S/c2*1-12-6-13(2)9-16(8-12)18(5)17-10-14(3)7-15(4)11-17;4*1-2;2-1(3,4)8(5,6)7;2-1(3)4;;;;;1-4(2)3/h2*6-11H,1-5H3;4*1-2H3;(H,5,6,7);;1H4;1H3;;;(H2,1,2,3)/q2*+1;;;;;;+1;;3*+1;/p-3
InChIKeyQKLIUHLXSVBCKB-UHFFFAOYSA-K
XLogP8.76
TPSA120.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001010.32
LogP ≤ 58.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of disodium;bis(bis(3,5-dimethylphenyl)-methylsulfanium);carbanylium;ethane;methane;trifluoromethane;trifluoromethanesulfonate;sulfite?
The IUPAC name of disodium;bis(bis(3,5-dimethylphenyl)-methylsulfanium);carbanylium;ethane;methane;trifluoromethane;trifluoromethanesulfonate;sulfite (CID 161001259) is disodium;bis(bis(3,5-dimethylphenyl)-methylsulfanium);carbanylium;ethane;methane;trifluoromethane;trifluoromethanesulfonate;sulfite.
What is the SMILES notation for disodium;bis(bis(3,5-dimethylphenyl)-methylsulfanium);carbanylium;ethane;methane;trifluoromethane;trifluoromethanesulfonate;sulfite?
The canonical SMILES for disodium;bis(bis(3,5-dimethylphenyl)-methylsulfanium);carbanylium;ethane;methane;trifluoromethane;trifluoromethanesulfonate;sulfite is C.CC.CC.CC.CC.Cc1cc(C)cc([S+](C)c2cc(C)cc(C)c2)c1.Cc1cc(C)cc([S+](C)c2cc(C)cc(C)c2)c1.F[C+](F)F.O=S(=O)([O-])C(F)(F)F.O=S([O-])[O-].[CH3+].[Na+].[Na+].
What is the InChIKey of disodium;bis(bis(3,5-dimethylphenyl)-methylsulfanium);carbanylium;ethane;methane;trifluoromethane;trifluoromethanesulfonate;sulfite?
The InChIKey is QKLIUHLXSVBCKB-UHFFFAOYSA-K. The full InChI is InChI=1S/2C17H21S.4C2H6.CHF3O3S.CF3.CH4.CH3.2Na.H2O3S/c2*1-12-6-13(2)9-16(8-12)18(5)17-10-14(3)7-15(4)11-17;4*1-2;2-1(3,4)8(5,6)7;2-1(3)4;;;;;1-4(2)3/h2*6-11H,1-5H3;4*1-2H3;(H,5,6,7);;1H4;1H3;;;(H2,1,2,3)/q2*+1;;;;;;+1;;3*+1;/p-3.
What are the key properties of disodium;bis(bis(3,5-dimethylphenyl)-methylsulfanium);carbanylium;ethane;methane;trifluoromethane;trifluoromethanesulfonate;sulfite?
disodium;bis(bis(3,5-dimethylphenyl)-methylsulfanium);carbanylium;ethane;methane;trifluoromethane;trifluoromethanesulfonate;sulfite has a molecular weight of 1010.32 g/mol, XLogP of 8.76, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;bis(bis(3,5-dimethylphenyl)-methylsulfanium);carbanylium;ethane;methane;trifluoromethane;trifluoromethanesulfonate;sulfite is sourced from PubChem (CID 161001259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).