sodium;[4-fluoro-3-(trifluoromethyl)phenyl]-diphenylsulfanium;methanethiol;[4-methylsulfanyl-3-(trifluoromethyl)phenyl]-diphenylsulfanium;bis(trifluoromethanesulfonate)

C42H33F13NaO6S6+ — CID 158014794

IUPACsodium;[4-fluoro-3-(trifluoromethyl)phenyl]-diphenylsulfanium;methanethiol;[4-methylsulfanyl-3-(trifluoromethyl)phenyl]-diphenylsulfanium;bis(trifluoromethanesulfonate)
SMILESCS.CSc1ccc([S+](c2ccccc2)c2ccccc2)cc1C(F)(F)F.Fc1ccc([S+](c2ccccc2)c2ccccc2)cc1C(F)(F)F.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.[Na+]
InChIInChI=1S/C20H16F3S2.C19H13F4S.2CHF3O3S.CH4S.Na/c1-24-19-13-12-17(14-18(19)20(21,22)23)25(15-8-4-2-5-9-15)16-10-6-3-7-11-16;20-18-12-11-16(13-17(18)19(21,22)23)24(14-7-3-1-4-8-14)15-9-5-2-6-10-15;2*2-1(3,4)8(5,6)7;1-2;/h2-14H,1H3;1-13H;2*(H,5,6,7);2H,1H3;/q2*+1;;;;+1/p-2
InChIKeyXHLBCBTYQQCYBG-UHFFFAOYSA-L
MW1096.09 g/mol
LogP10.12
Rot. Bonds7

About sodium;[4-fluoro-3-(trifluoromethyl)phenyl]-diphenylsulfanium;methanethiol;[4-methylsulfanyl-3-(trifluoromethyl)phenyl]-diphenylsulfanium;bis(trifluoromethanesulfonate)

sodium;[4-fluoro-3-(trifluoromethyl)phenyl]-diphenylsulfanium;methanethiol;[4-methylsulfanyl-3-(trifluoromethyl)phenyl]-diphenylsulfanium;bis(trifluoromethanesulfonate) (PubChem CID 158014794) has the molecular formula C42H33F13NaO6S6+ and a molecular weight of 1096.09 g/mol. Its IUPAC name is sodium;[4-fluoro-3-(trifluoromethyl)phenyl]-diphenylsulfanium;methanethiol;[4-methylsulfanyl-3-(trifluoromethyl)phenyl]-diphenylsulfanium;bis(trifluoromethanesulfonate).

Molecular Properties

Compound Namesodium;[4-fluoro-3-(trifluoromethyl)phenyl]-diphenylsulfanium;methanethiol;[4-methylsulfanyl-3-(trifluoromethyl)phenyl]-diphenylsulfanium;bis(trifluoromethanesulfonate)
PubChem CID158014794
Molecular FormulaC42H33F13NaO6S6+
Molecular Weight1096.09 g/mol
Exact Mass1095.03
IUPAC Namesodium;[4-fluoro-3-(trifluoromethyl)phenyl]-diphenylsulfanium;methanethiol;[4-methylsulfanyl-3-(trifluoromethyl)phenyl]-diphenylsulfanium;bis(trifluoromethanesulfonate)
SMILESCS.CSc1ccc([S+](c2ccccc2)c2ccccc2)cc1C(F)(F)F.Fc1ccc([S+](c2ccccc2)c2ccccc2)cc1C(F)(F)F.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.[Na+]
InChIInChI=1S/C20H16F3S2.C19H13F4S.2CHF3O3S.CH4S.Na/c1-24-19-13-12-17(14-18(19)20(21,22)23)25(15-8-4-2-5-9-15)16-10-6-3-7-11-16;20-18-12-11-16(13-17(18)19(21,22)23)24(14-7-3-1-4-8-14)15-9-5-2-6-10-15;2*2-1(3,4)8(5,6)7;1-2;/h2-14H,1H3;1-13H;2*(H,5,6,7);2H,1H3;/q2*+1;;;;+1/p-2
InChIKeyXHLBCBTYQQCYBG-UHFFFAOYSA-L
XLogP10.12
TPSA114.40 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001096.09
LogP ≤ 510.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of sodium;[4-fluoro-3-(trifluoromethyl)phenyl]-diphenylsulfanium;methanethiol;[4-methylsulfanyl-3-(trifluoromethyl)phenyl]-diphenylsulfanium;bis(trifluoromethanesulfonate)?
The IUPAC name of sodium;[4-fluoro-3-(trifluoromethyl)phenyl]-diphenylsulfanium;methanethiol;[4-methylsulfanyl-3-(trifluoromethyl)phenyl]-diphenylsulfanium;bis(trifluoromethanesulfonate) (CID 158014794) is sodium;[4-fluoro-3-(trifluoromethyl)phenyl]-diphenylsulfanium;methanethiol;[4-methylsulfanyl-3-(trifluoromethyl)phenyl]-diphenylsulfanium;bis(trifluoromethanesulfonate).
What is the SMILES notation for sodium;[4-fluoro-3-(trifluoromethyl)phenyl]-diphenylsulfanium;methanethiol;[4-methylsulfanyl-3-(trifluoromethyl)phenyl]-diphenylsulfanium;bis(trifluoromethanesulfonate)?
The canonical SMILES for sodium;[4-fluoro-3-(trifluoromethyl)phenyl]-diphenylsulfanium;methanethiol;[4-methylsulfanyl-3-(trifluoromethyl)phenyl]-diphenylsulfanium;bis(trifluoromethanesulfonate) is CS.CSc1ccc([S+](c2ccccc2)c2ccccc2)cc1C(F)(F)F.Fc1ccc([S+](c2ccccc2)c2ccccc2)cc1C(F)(F)F.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.[Na+].
What is the InChIKey of sodium;[4-fluoro-3-(trifluoromethyl)phenyl]-diphenylsulfanium;methanethiol;[4-methylsulfanyl-3-(trifluoromethyl)phenyl]-diphenylsulfanium;bis(trifluoromethanesulfonate)?
The InChIKey is XHLBCBTYQQCYBG-UHFFFAOYSA-L. The full InChI is InChI=1S/C20H16F3S2.C19H13F4S.2CHF3O3S.CH4S.Na/c1-24-19-13-12-17(14-18(19)20(21,22)23)25(15-8-4-2-5-9-15)16-10-6-3-7-11-16;20-18-12-11-16(13-17(18)19(21,22)23)24(14-7-3-1-4-8-14)15-9-5-2-6-10-15;2*2-1(3,4)8(5,6)7;1-2;/h2-14H,1H3;1-13H;2*(H,5,6,7);2H,1H3;/q2*+1;;;;+1/p-2.
What are the key properties of sodium;[4-fluoro-3-(trifluoromethyl)phenyl]-diphenylsulfanium;methanethiol;[4-methylsulfanyl-3-(trifluoromethyl)phenyl]-diphenylsulfanium;bis(trifluoromethanesulfonate)?
sodium;[4-fluoro-3-(trifluoromethyl)phenyl]-diphenylsulfanium;methanethiol;[4-methylsulfanyl-3-(trifluoromethyl)phenyl]-diphenylsulfanium;bis(trifluoromethanesulfonate) has a molecular weight of 1096.09 g/mol, XLogP of 10.12, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;[4-fluoro-3-(trifluoromethyl)phenyl]-diphenylsulfanium;methanethiol;[4-methylsulfanyl-3-(trifluoromethyl)phenyl]-diphenylsulfanium;bis(trifluoromethanesulfonate) is sourced from PubChem (CID 158014794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).