N-[butyl-[[S-butyl-N-(trifluoromethylsulfonyl)sulfonimidoyl]amino]-oxo-λ6-sulfanylidene]-1,1,1-trifluoromethanesulfonamide;diphenyliodanium

C22H29F6IN3O6S4+ — CID 169425731

IUPACN-[butyl-[[S-butyl-N-(trifluoromethylsulfonyl)sulfonimidoyl]amino]-oxo-λ6-sulfanylidene]-1,1,1-trifluoromethanesulfonamide;diphenyliodanium
SMILESCCCCS(=O)(=NS(=O)(=O)C(F)(F)F)NS(=O)(CCCC)=NS(=O)(=O)C(F)(F)F.c1ccc([I+]c2ccccc2)cc1
InChIInChI=1S/C12H10I.C10H19F6N3O6S4/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;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/h1-10H;3-8H2,1-2H3,(H,17,18,19,20,21)/q+1;
InChIKeyHMRCACFTPPCTFS-UHFFFAOYSA-N
MW800.65 g/mol
LogP2.46
Rot. Bonds12

About N-[butyl-[[S-butyl-N-(trifluoromethylsulfonyl)sulfonimidoyl]amino]-oxo-λ6-sulfanylidene]-1,1,1-trifluoromethanesulfonamide;diphenyliodanium

N-[butyl-[[S-butyl-N-(trifluoromethylsulfonyl)sulfonimidoyl]amino]-oxo-λ6-sulfanylidene]-1,1,1-trifluoromethanesulfonamide;diphenyliodanium (PubChem CID 169425731) has the molecular formula C22H29F6IN3O6S4+ and a molecular weight of 800.65 g/mol. Its IUPAC name is N-[butyl-[[S-butyl-N-(trifluoromethylsulfonyl)sulfonimidoyl]amino]-oxo-λ6-sulfanylidene]-1,1,1-trifluoromethanesulfonamide;diphenyliodanium.

Molecular Properties

Compound NameN-[butyl-[[S-butyl-N-(trifluoromethylsulfonyl)sulfonimidoyl]amino]-oxo-λ6-sulfanylidene]-1,1,1-trifluoromethanesulfonamide;diphenyliodanium
PubChem CID169425731
Molecular FormulaC22H29F6IN3O6S4+
Molecular Weight800.65 g/mol
Exact Mass799.99
IUPAC NameN-[butyl-[[S-butyl-N-(trifluoromethylsulfonyl)sulfonimidoyl]amino]-oxo-λ6-sulfanylidene]-1,1,1-trifluoromethanesulfonamide;diphenyliodanium
SMILESCCCCS(=O)(=NS(=O)(=O)C(F)(F)F)NS(=O)(CCCC)=NS(=O)(=O)C(F)(F)F.c1ccc([I+]c2ccccc2)cc1
InChIInChI=1S/C12H10I.C10H19F6N3O6S4/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;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/h1-10H;3-8H2,1-2H3,(H,17,18,19,20,21)/q+1;
InChIKeyHMRCACFTPPCTFS-UHFFFAOYSA-N
XLogP2.46
TPSA139.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500800.65
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[S-butyl-N-(trifluoromethylsulfonyl)sulfonimidoyl]-1,1,1-trifluoromethanesulfonamide
CID 20577524
(4-butoxyphenyl)-phenyliodanium;diphenyliodanium;trifluoromethanesulfonate
CID 171926953
diphenyliodanium;4,4,4-trifluorobutane-1-sulfonate
CID 158571803
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
bis(tert-butylbenzene);diphenyliodanium;trifluoromethanesulfonate
CID 159324580
CID 173025831
CID 173025831
benzene;bis(diphenyliodanium);ethane;fluoromethane;methane;methanol;propane;dichloride
CID 163918485
phenyl-[(E)-2-(trifluoromethylsulfonyloxy)dec-1-enyl]iodanium
CID 11734896
1-butylsulfonyl-2-(trifluoromethyl)benzene
CID 137474022
sodium;butane-1-sulfonic acid;diphenylphosphane;hydride
CID 174249824
decane-1-sulfonic acid;1,2-diphenylhydrazine
CID 161360393
butyl(triphenyl)boranuide;diphenyliodanium
CID 10962913

Frequently Asked Questions

What is the IUPAC name of N-[butyl-[[S-butyl-N-(trifluoromethylsulfonyl)sulfonimidoyl]amino]-oxo-λ6-sulfanylidene]-1,1,1-trifluoromethanesulfonamide;diphenyliodanium?
The IUPAC name of N-[butyl-[[S-butyl-N-(trifluoromethylsulfonyl)sulfonimidoyl]amino]-oxo-λ6-sulfanylidene]-1,1,1-trifluoromethanesulfonamide;diphenyliodanium (CID 169425731) is N-[butyl-[[S-butyl-N-(trifluoromethylsulfonyl)sulfonimidoyl]amino]-oxo-λ6-sulfanylidene]-1,1,1-trifluoromethanesulfonamide;diphenyliodanium.
What is the SMILES notation for N-[butyl-[[S-butyl-N-(trifluoromethylsulfonyl)sulfonimidoyl]amino]-oxo-λ6-sulfanylidene]-1,1,1-trifluoromethanesulfonamide;diphenyliodanium?
The canonical SMILES for N-[butyl-[[S-butyl-N-(trifluoromethylsulfonyl)sulfonimidoyl]amino]-oxo-λ6-sulfanylidene]-1,1,1-trifluoromethanesulfonamide;diphenyliodanium is CCCCS(=O)(=NS(=O)(=O)C(F)(F)F)NS(=O)(CCCC)=NS(=O)(=O)C(F)(F)F.c1ccc([I+]c2ccccc2)cc1.
What is the InChIKey of N-[butyl-[[S-butyl-N-(trifluoromethylsulfonyl)sulfonimidoyl]amino]-oxo-λ6-sulfanylidene]-1,1,1-trifluoromethanesulfonamide;diphenyliodanium?
The InChIKey is HMRCACFTPPCTFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10I.C10H19F6N3O6S4/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;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/h1-10H;3-8H2,1-2H3,(H,17,18,19,20,21)/q+1;.
What are the key properties of N-[butyl-[[S-butyl-N-(trifluoromethylsulfonyl)sulfonimidoyl]amino]-oxo-λ6-sulfanylidene]-1,1,1-trifluoromethanesulfonamide;diphenyliodanium?
N-[butyl-[[S-butyl-N-(trifluoromethylsulfonyl)sulfonimidoyl]amino]-oxo-λ6-sulfanylidene]-1,1,1-trifluoromethanesulfonamide;diphenyliodanium has a molecular weight of 800.65 g/mol, XLogP of 2.46, 12 rotatable bonds, 1 hydrogen bond donors, and 6 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;diphenyliodanium is sourced from PubChem (CID 169425731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).