dipotassium;4-ethenyl-N-(trifluoromethylsulfonyl)benzenecarboximidate;3-(2-methylprop-2-enoyloxy)-N-(trifluoromethylsulfonyl)adamantane-1-carboximidate

C26H26F6K2N2O8S2 — CID 159532347

IUPACdipotassium;4-ethenyl-N-(trifluoromethylsulfonyl)benzenecarboximidate;3-(2-methylprop-2-enoyloxy)-N-(trifluoromethylsulfonyl)adamantane-1-carboximidate
SMILESC=C(C)C(=O)OC12CC3CC(C1)CC(C([O-])=NS(=O)(=O)C(F)(F)F)(C3)C2.C=Cc1ccc(C([O-])=NS(=O)(=O)C(F)(F)F)cc1.[K+].[K+]
InChIInChI=1S/C16H20F3NO5S.C10H8F3NO3S.2K/c1-9(2)12(21)25-15-6-10-3-11(7-15)5-14(4-10,8-15)13(22)20-26(23,24)16(17,18)19;1-2-7-3-5-8(6-4-7)9(15)14-18(16,17)10(11,12)13;;/h10-11H,1,3-8H2,2H3,(H,20,22);2-6H,1H2,(H,14,15);;/q;;2*+1/p-2
InChIKeyGEVZUJOTKUMEOC-UHFFFAOYSA-L
MW750.82 g/mol
LogP-2.65
Rot. Bonds7

About dipotassium;4-ethenyl-N-(trifluoromethylsulfonyl)benzenecarboximidate;3-(2-methylprop-2-enoyloxy)-N-(trifluoromethylsulfonyl)adamantane-1-carboximidate

dipotassium;4-ethenyl-N-(trifluoromethylsulfonyl)benzenecarboximidate;3-(2-methylprop-2-enoyloxy)-N-(trifluoromethylsulfonyl)adamantane-1-carboximidate (PubChem CID 159532347) has the molecular formula C26H26F6K2N2O8S2 and a molecular weight of 750.82 g/mol. Its IUPAC name is dipotassium;4-ethenyl-N-(trifluoromethylsulfonyl)benzenecarboximidate;3-(2-methylprop-2-enoyloxy)-N-(trifluoromethylsulfonyl)adamantane-1-carboximidate.

Molecular Properties

Compound Namedipotassium;4-ethenyl-N-(trifluoromethylsulfonyl)benzenecarboximidate;3-(2-methylprop-2-enoyloxy)-N-(trifluoromethylsulfonyl)adamantane-1-carboximidate
PubChem CID159532347
Molecular FormulaC26H26F6K2N2O8S2
Molecular Weight750.82 g/mol
Exact Mass750.03
IUPAC Namedipotassium;4-ethenyl-N-(trifluoromethylsulfonyl)benzenecarboximidate;3-(2-methylprop-2-enoyloxy)-N-(trifluoromethylsulfonyl)adamantane-1-carboximidate
SMILESC=C(C)C(=O)OC12CC3CC(C1)CC(C([O-])=NS(=O)(=O)C(F)(F)F)(C3)C2.C=Cc1ccc(C([O-])=NS(=O)(=O)C(F)(F)F)cc1.[K+].[K+]
InChIInChI=1S/C16H20F3NO5S.C10H8F3NO3S.2K/c1-9(2)12(21)25-15-6-10-3-11(7-15)5-14(4-10,8-15)13(22)20-26(23,24)16(17,18)19;1-2-7-3-5-8(6-4-7)9(15)14-18(16,17)10(11,12)13;;/h10-11H,1,3-8H2,2H3,(H,20,22);2-6H,1H2,(H,14,15);;/q;;2*+1/p-2
InChIKeyGEVZUJOTKUMEOC-UHFFFAOYSA-L
XLogP-2.65
TPSA165.42 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500750.82
LogP ≤ 5-2.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 4-ethenylbenzoate;tert-butyl (4-ethenylphenyl) carbonate;1-ethenyl-4-[(2-methylpropan-2-yl)oxy]benzene;[3-[(2-methylpropan-2-yl)oxycarbonyloxy]-1-adamantyl] 2-methylprop-2-enoate
CID 158984198
(1Z)-3-hydroxy-N-(trifluoromethylsulfonyl)adamantane-1-carboximidate
CID 155621497
[3-(2,2,2-trifluoroacetyl)oxy-1-adamantyl] 2-methylprop-2-enoate
CID 58079089
[3-(2,2,3,3,3-pentafluoropropanoyloxy)-1-adamantyl] 2-methylprop-2-enoate
CID 88930406
1,1,3,3,3-pentafluoro-2-[3-(2-methylprop-2-enoyloxy)adamantane-1-carbonyl]oxypropane-1-sulfonate;5-phenyl-10H-phenothiazin-5-ium
CID 159318178
2-[3-(2-methylprop-2-enoyloxy)adamantane-1-carbonyl]oxyethanesulfonic acid
CID 88912289
2,2,3,3,4,4,5,5,5-nonafluoropentyl 3-(2-methylprop-2-enoyloxy)adamantane-1-carboxylate
CID 137432134
[3-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-1-adamantyl] 2-methylprop-2-enoate
CID 59616251
oxolan-2-yl 3-(2-methylprop-2-enoyloxy)adamantane-1-carboxylate
CID 139888995
3-[3-(2-methylprop-2-enoyloxy)-1-adamantyl]adamantane-1-carboxylic acid
CID 58493891
(3-bromo-1-adamantyl) 2-methylprop-2-enoate
CID 70404847
[3-(2-hydroxypropan-2-yl)phenyl] 3-(2-methylprop-2-enoyloxy)adamantane-1-carboxylate
CID 176725515

Frequently Asked Questions

What is the IUPAC name of dipotassium;4-ethenyl-N-(trifluoromethylsulfonyl)benzenecarboximidate;3-(2-methylprop-2-enoyloxy)-N-(trifluoromethylsulfonyl)adamantane-1-carboximidate?
The IUPAC name of dipotassium;4-ethenyl-N-(trifluoromethylsulfonyl)benzenecarboximidate;3-(2-methylprop-2-enoyloxy)-N-(trifluoromethylsulfonyl)adamantane-1-carboximidate (CID 159532347) is dipotassium;4-ethenyl-N-(trifluoromethylsulfonyl)benzenecarboximidate;3-(2-methylprop-2-enoyloxy)-N-(trifluoromethylsulfonyl)adamantane-1-carboximidate.
What is the SMILES notation for dipotassium;4-ethenyl-N-(trifluoromethylsulfonyl)benzenecarboximidate;3-(2-methylprop-2-enoyloxy)-N-(trifluoromethylsulfonyl)adamantane-1-carboximidate?
The canonical SMILES for dipotassium;4-ethenyl-N-(trifluoromethylsulfonyl)benzenecarboximidate;3-(2-methylprop-2-enoyloxy)-N-(trifluoromethylsulfonyl)adamantane-1-carboximidate is C=C(C)C(=O)OC12CC3CC(C1)CC(C([O-])=NS(=O)(=O)C(F)(F)F)(C3)C2.C=Cc1ccc(C([O-])=NS(=O)(=O)C(F)(F)F)cc1.[K+].[K+].
What is the InChIKey of dipotassium;4-ethenyl-N-(trifluoromethylsulfonyl)benzenecarboximidate;3-(2-methylprop-2-enoyloxy)-N-(trifluoromethylsulfonyl)adamantane-1-carboximidate?
The InChIKey is GEVZUJOTKUMEOC-UHFFFAOYSA-L. The full InChI is InChI=1S/C16H20F3NO5S.C10H8F3NO3S.2K/c1-9(2)12(21)25-15-6-10-3-11(7-15)5-14(4-10,8-15)13(22)20-26(23,24)16(17,18)19;1-2-7-3-5-8(6-4-7)9(15)14-18(16,17)10(11,12)13;;/h10-11H,1,3-8H2,2H3,(H,20,22);2-6H,1H2,(H,14,15);;/q;;2*+1/p-2.
What are the key properties of dipotassium;4-ethenyl-N-(trifluoromethylsulfonyl)benzenecarboximidate;3-(2-methylprop-2-enoyloxy)-N-(trifluoromethylsulfonyl)adamantane-1-carboximidate?
dipotassium;4-ethenyl-N-(trifluoromethylsulfonyl)benzenecarboximidate;3-(2-methylprop-2-enoyloxy)-N-(trifluoromethylsulfonyl)adamantane-1-carboximidate has a molecular weight of 750.82 g/mol, XLogP of -2.65, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dipotassium;4-ethenyl-N-(trifluoromethylsulfonyl)benzenecarboximidate;3-(2-methylprop-2-enoyloxy)-N-(trifluoromethylsulfonyl)adamantane-1-carboximidate is sourced from PubChem (CID 159532347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).