N-[butyl-[[S-butyl-N-(trifluoromethylsulfonyl)sulfonimidoyl]amino]-oxo-λ6-sulfanylidene]-1,1,1-trifluoromethanesulfonamide;2-ethenyl-3-ethyl-1,3-benzothiazol-3-ium;3-ethyl-2-methylidene-1,3-benzothiazole

C31H42F6N5O6S6+ — CID 91606230

IUPACN-[butyl-[[S-butyl-N-(trifluoromethylsulfonyl)sulfonimidoyl]amino]-oxo-λ6-sulfanylidene]-1,1,1-trifluoromethanesulfonamide;2-ethenyl-3-ethyl-1,3-benzothiazol-3-ium;3-ethyl-2-methylidene-1,3-benzothiazole
SMILESC=C1Sc2ccccc2N1CC.C=Cc1sc2ccccc2[n+]1CC.CCCCS(=O)(=NS(=O)(=O)C(F)(F)F)NS(=O)(CCCC)=NS(=O)(=O)C(F)(F)F
InChIInChI=1S/C11H12NS.C10H19F6N3O6S4.C10H11NS/c1-3-11-12(4-2)9-7-5-6-8-10(9)13-11;1-3-5-7-26(20,18-28(22,23)9(11,12)13)17-27(21,8-6-4-2)19-29(24,25)10(14,15)16;1-3-11-8(2)12-10-7-5-4-6-9(10)11/h3,5-8H,1,4H2,2H3;3-8H2,1-2H3,(H,17,18,19,20,21);4-7H,2-3H2,1H3/q+1;;
InChIKeyDCKWQZCJISKELK-UHFFFAOYSA-N
MW887.10 g/mol
LogP8.58
Rot. Bonds13

About N-[butyl-[[S-butyl-N-(trifluoromethylsulfonyl)sulfonimidoyl]amino]-oxo-λ6-sulfanylidene]-1,1,1-trifluoromethanesulfonamide;2-ethenyl-3-ethyl-1,3-benzothiazol-3-ium;3-ethyl-2-methylidene-1,3-benzothiazole

N-[butyl-[[S-butyl-N-(trifluoromethylsulfonyl)sulfonimidoyl]amino]-oxo-λ6-sulfanylidene]-1,1,1-trifluoromethanesulfonamide;2-ethenyl-3-ethyl-1,3-benzothiazol-3-ium;3-ethyl-2-methylidene-1,3-benzothiazole (PubChem CID 91606230) has the molecular formula C31H42F6N5O6S6+ and a molecular weight of 887.10 g/mol. Its IUPAC name is N-[butyl-[[S-butyl-N-(trifluoromethylsulfonyl)sulfonimidoyl]amino]-oxo-λ6-sulfanylidene]-1,1,1-trifluoromethanesulfonamide;2-ethenyl-3-ethyl-1,3-benzothiazol-3-ium;3-ethyl-2-methylidene-1,3-benzothiazole.

Molecular Properties

Compound NameN-[butyl-[[S-butyl-N-(trifluoromethylsulfonyl)sulfonimidoyl]amino]-oxo-λ6-sulfanylidene]-1,1,1-trifluoromethanesulfonamide;2-ethenyl-3-ethyl-1,3-benzothiazol-3-ium;3-ethyl-2-methylidene-1,3-benzothiazole
PubChem CID91606230
Molecular FormulaC31H42F6N5O6S6+
Molecular Weight887.10 g/mol
Exact Mass886.14
IUPAC NameN-[butyl-[[S-butyl-N-(trifluoromethylsulfonyl)sulfonimidoyl]amino]-oxo-λ6-sulfanylidene]-1,1,1-trifluoromethanesulfonamide;2-ethenyl-3-ethyl-1,3-benzothiazol-3-ium;3-ethyl-2-methylidene-1,3-benzothiazole
SMILESC=C1Sc2ccccc2N1CC.C=Cc1sc2ccccc2[n+]1CC.CCCCS(=O)(=NS(=O)(=O)C(F)(F)F)NS(=O)(CCCC)=NS(=O)(=O)C(F)(F)F
InChIInChI=1S/C11H12NS.C10H19F6N3O6S4.C10H11NS/c1-3-11-12(4-2)9-7-5-6-8-10(9)13-11;1-3-5-7-26(20,18-28(22,23)9(11,12)13)17-27(21,8-6-4-2)19-29(24,25)10(14,15)16;1-3-11-8(2)12-10-7-5-4-6-9(10)11/h3,5-8H,1,4H2,2H3;3-8H2,1-2H3,(H,17,18,19,20,21);4-7H,2-3H2,1H3/q+1;;
InChIKeyDCKWQZCJISKELK-UHFFFAOYSA-N
XLogP8.58
TPSA146.29 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500887.10
LogP ≤ 58.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[butyl-[[S-butyl-N-(trifluoromethylsulfonyl)sulfonimidoyl]amino]-oxo-λ6-sulfanylidene]-1,1,1-trifluoromethanesulfonamide;2-ethenyl-3-ethyl-1,3-benzothiazol-3-ium;3-ethyl-2-methylidene-1,3-benzothiazole?
The IUPAC name of N-[butyl-[[S-butyl-N-(trifluoromethylsulfonyl)sulfonimidoyl]amino]-oxo-λ6-sulfanylidene]-1,1,1-trifluoromethanesulfonamide;2-ethenyl-3-ethyl-1,3-benzothiazol-3-ium;3-ethyl-2-methylidene-1,3-benzothiazole (CID 91606230) is N-[butyl-[[S-butyl-N-(trifluoromethylsulfonyl)sulfonimidoyl]amino]-oxo-λ6-sulfanylidene]-1,1,1-trifluoromethanesulfonamide;2-ethenyl-3-ethyl-1,3-benzothiazol-3-ium;3-ethyl-2-methylidene-1,3-benzothiazole.
What is the SMILES notation for N-[butyl-[[S-butyl-N-(trifluoromethylsulfonyl)sulfonimidoyl]amino]-oxo-λ6-sulfanylidene]-1,1,1-trifluoromethanesulfonamide;2-ethenyl-3-ethyl-1,3-benzothiazol-3-ium;3-ethyl-2-methylidene-1,3-benzothiazole?
The canonical SMILES for N-[butyl-[[S-butyl-N-(trifluoromethylsulfonyl)sulfonimidoyl]amino]-oxo-λ6-sulfanylidene]-1,1,1-trifluoromethanesulfonamide;2-ethenyl-3-ethyl-1,3-benzothiazol-3-ium;3-ethyl-2-methylidene-1,3-benzothiazole is C=C1Sc2ccccc2N1CC.C=Cc1sc2ccccc2[n+]1CC.CCCCS(=O)(=NS(=O)(=O)C(F)(F)F)NS(=O)(CCCC)=NS(=O)(=O)C(F)(F)F.
What is the InChIKey of N-[butyl-[[S-butyl-N-(trifluoromethylsulfonyl)sulfonimidoyl]amino]-oxo-λ6-sulfanylidene]-1,1,1-trifluoromethanesulfonamide;2-ethenyl-3-ethyl-1,3-benzothiazol-3-ium;3-ethyl-2-methylidene-1,3-benzothiazole?
The InChIKey is DCKWQZCJISKELK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12NS.C10H19F6N3O6S4.C10H11NS/c1-3-11-12(4-2)9-7-5-6-8-10(9)13-11;1-3-5-7-26(20,18-28(22,23)9(11,12)13)17-27(21,8-6-4-2)19-29(24,25)10(14,15)16;1-3-11-8(2)12-10-7-5-4-6-9(10)11/h3,5-8H,1,4H2,2H3;3-8H2,1-2H3,(H,17,18,19,20,21);4-7H,2-3H2,1H3/q+1;;.
What are the key properties of N-[butyl-[[S-butyl-N-(trifluoromethylsulfonyl)sulfonimidoyl]amino]-oxo-λ6-sulfanylidene]-1,1,1-trifluoromethanesulfonamide;2-ethenyl-3-ethyl-1,3-benzothiazol-3-ium;3-ethyl-2-methylidene-1,3-benzothiazole?
N-[butyl-[[S-butyl-N-(trifluoromethylsulfonyl)sulfonimidoyl]amino]-oxo-λ6-sulfanylidene]-1,1,1-trifluoromethanesulfonamide;2-ethenyl-3-ethyl-1,3-benzothiazol-3-ium;3-ethyl-2-methylidene-1,3-benzothiazole has a molecular weight of 887.10 g/mol, XLogP of 8.58, 13 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[butyl-[[S-butyl-N-(trifluoromethylsulfonyl)sulfonimidoyl]amino]-oxo-λ6-sulfanylidene]-1,1,1-trifluoromethanesulfonamide;2-ethenyl-3-ethyl-1,3-benzothiazol-3-ium;3-ethyl-2-methylidene-1,3-benzothiazole is sourced from PubChem (CID 91606230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).