bis(3,5-dimethylphenyl)-methylsulfanium;carbanide;1-(3,5-dimethylphenyl)sulfinyl-3,5-dimethylbenzene;ethane;rubidium(1+);trifluoromethanesulfonate

C43H66F3O4RbS3 — CID 158748814

IUPACbis(3,5-dimethylphenyl)-methylsulfanium;carbanide;1-(3,5-dimethylphenyl)sulfinyl-3,5-dimethylbenzene;ethane;rubidium(1+);trifluoromethanesulfonate
SMILESCC.CC.CC.CC.Cc1cc(C)cc(S(=O)c2cc(C)cc(C)c2)c1.Cc1cc(C)cc([S+](C)c2cc(C)cc(C)c2)c1.O=S(=O)([O-])C(F)(F)F.[CH3-].[Rb+]
InChIInChI=1S/C17H21S.C16H18OS.4C2H6.CHF3O3S.CH3.Rb/c1-12-6-13(2)9-16(8-12)18(5)17-10-14(3)7-15(4)11-17;1-11-5-12(2)8-15(7-11)18(17)16-9-13(3)6-14(4)10-16;4*1-2;2-1(3,4)8(5,6)7;;/h6-11H,1-5H3;5-10H,1-4H3;4*1-2H3;(H,5,6,7);1H3;/q+1;;;;;;;-1;+1/p-1
InChIKeyODOQAVDLKJDUDZ-UHFFFAOYSA-M
MW885.66 g/mol
LogP10.28
Rot. Bonds4

About bis(3,5-dimethylphenyl)-methylsulfanium;carbanide;1-(3,5-dimethylphenyl)sulfinyl-3,5-dimethylbenzene;ethane;rubidium(1+);trifluoromethanesulfonate

bis(3,5-dimethylphenyl)-methylsulfanium;carbanide;1-(3,5-dimethylphenyl)sulfinyl-3,5-dimethylbenzene;ethane;rubidium(1+);trifluoromethanesulfonate (PubChem CID 158748814) has the molecular formula C43H66F3O4RbS3 and a molecular weight of 885.66 g/mol. Its IUPAC name is bis(3,5-dimethylphenyl)-methylsulfanium;carbanide;1-(3,5-dimethylphenyl)sulfinyl-3,5-dimethylbenzene;ethane;rubidium(1+);trifluoromethanesulfonate.

Molecular Properties

Compound Namebis(3,5-dimethylphenyl)-methylsulfanium;carbanide;1-(3,5-dimethylphenyl)sulfinyl-3,5-dimethylbenzene;ethane;rubidium(1+);trifluoromethanesulfonate
PubChem CID158748814
Molecular FormulaC43H66F3O4RbS3
Molecular Weight885.66 g/mol
Exact Mass884.32
IUPAC Namebis(3,5-dimethylphenyl)-methylsulfanium;carbanide;1-(3,5-dimethylphenyl)sulfinyl-3,5-dimethylbenzene;ethane;rubidium(1+);trifluoromethanesulfonate
SMILESCC.CC.CC.CC.Cc1cc(C)cc(S(=O)c2cc(C)cc(C)c2)c1.Cc1cc(C)cc([S+](C)c2cc(C)cc(C)c2)c1.O=S(=O)([O-])C(F)(F)F.[CH3-].[Rb+]
InChIInChI=1S/C17H21S.C16H18OS.4C2H6.CHF3O3S.CH3.Rb/c1-12-6-13(2)9-16(8-12)18(5)17-10-14(3)7-15(4)11-17;1-11-5-12(2)8-15(7-11)18(17)16-9-13(3)6-14(4)10-16;4*1-2;2-1(3,4)8(5,6)7;;/h6-11H,1-5H3;5-10H,1-4H3;4*1-2H3;(H,5,6,7);1H3;/q+1;;;;;;;-1;+1/p-1
InChIKeyODOQAVDLKJDUDZ-UHFFFAOYSA-M
XLogP10.28
TPSA74.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500885.66
LogP ≤ 510.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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': '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 bis(3,5-dimethylphenyl)-methylsulfanium;carbanide;1-(3,5-dimethylphenyl)sulfinyl-3,5-dimethylbenzene;ethane;rubidium(1+);trifluoromethanesulfonate?
The IUPAC name of bis(3,5-dimethylphenyl)-methylsulfanium;carbanide;1-(3,5-dimethylphenyl)sulfinyl-3,5-dimethylbenzene;ethane;rubidium(1+);trifluoromethanesulfonate (CID 158748814) is bis(3,5-dimethylphenyl)-methylsulfanium;carbanide;1-(3,5-dimethylphenyl)sulfinyl-3,5-dimethylbenzene;ethane;rubidium(1+);trifluoromethanesulfonate.
What is the SMILES notation for bis(3,5-dimethylphenyl)-methylsulfanium;carbanide;1-(3,5-dimethylphenyl)sulfinyl-3,5-dimethylbenzene;ethane;rubidium(1+);trifluoromethanesulfonate?
The canonical SMILES for bis(3,5-dimethylphenyl)-methylsulfanium;carbanide;1-(3,5-dimethylphenyl)sulfinyl-3,5-dimethylbenzene;ethane;rubidium(1+);trifluoromethanesulfonate is CC.CC.CC.CC.Cc1cc(C)cc(S(=O)c2cc(C)cc(C)c2)c1.Cc1cc(C)cc([S+](C)c2cc(C)cc(C)c2)c1.O=S(=O)([O-])C(F)(F)F.[CH3-].[Rb+].
What is the InChIKey of bis(3,5-dimethylphenyl)-methylsulfanium;carbanide;1-(3,5-dimethylphenyl)sulfinyl-3,5-dimethylbenzene;ethane;rubidium(1+);trifluoromethanesulfonate?
The InChIKey is ODOQAVDLKJDUDZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H21S.C16H18OS.4C2H6.CHF3O3S.CH3.Rb/c1-12-6-13(2)9-16(8-12)18(5)17-10-14(3)7-15(4)11-17;1-11-5-12(2)8-15(7-11)18(17)16-9-13(3)6-14(4)10-16;4*1-2;2-1(3,4)8(5,6)7;;/h6-11H,1-5H3;5-10H,1-4H3;4*1-2H3;(H,5,6,7);1H3;/q+1;;;;;;;-1;+1/p-1.
What are the key properties of bis(3,5-dimethylphenyl)-methylsulfanium;carbanide;1-(3,5-dimethylphenyl)sulfinyl-3,5-dimethylbenzene;ethane;rubidium(1+);trifluoromethanesulfonate?
bis(3,5-dimethylphenyl)-methylsulfanium;carbanide;1-(3,5-dimethylphenyl)sulfinyl-3,5-dimethylbenzene;ethane;rubidium(1+);trifluoromethanesulfonate has a molecular weight of 885.66 g/mol, XLogP of 10.28, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3,5-dimethylphenyl)-methylsulfanium;carbanide;1-(3,5-dimethylphenyl)sulfinyl-3,5-dimethylbenzene;ethane;rubidium(1+);trifluoromethanesulfonate is sourced from PubChem (CID 158748814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).