[2,2-difluoro-2-(trifluoromethylsulfonylsulfamoyl)acetyl] 2-methylprop-2-enoate

C7H6F5NO7S2 — CID 88582496

IUPAC[2,2-difluoro-2-(trifluoromethylsulfonylsulfamoyl)acetyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(=O)C(F)(F)S(=O)(=O)NS(=O)(=O)C(F)(F)F
InChIInChI=1S/C7H6F5NO7S2/c1-3(2)4(14)20-5(15)6(8,9)21(16,17)13-22(18,19)7(10,11)12/h13H,1H2,2H3
InChIKeyOLVGVEHJRSDXLZ-UHFFFAOYSA-N
MW375.25 g/mol
LogP-0.01
Rot. Bonds5

About [2,2-difluoro-2-(trifluoromethylsulfonylsulfamoyl)acetyl] 2-methylprop-2-enoate

[2,2-difluoro-2-(trifluoromethylsulfonylsulfamoyl)acetyl] 2-methylprop-2-enoate (PubChem CID 88582496) has the molecular formula C7H6F5NO7S2 and a molecular weight of 375.25 g/mol. Its IUPAC name is [2,2-difluoro-2-(trifluoromethylsulfonylsulfamoyl)acetyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[2,2-difluoro-2-(trifluoromethylsulfonylsulfamoyl)acetyl] 2-methylprop-2-enoate
PubChem CID88582496
Molecular FormulaC7H6F5NO7S2
Molecular Weight375.25 g/mol
Exact Mass374.95
IUPAC Name[2,2-difluoro-2-(trifluoromethylsulfonylsulfamoyl)acetyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(=O)C(F)(F)S(=O)(=O)NS(=O)(=O)C(F)(F)F
InChIInChI=1S/C7H6F5NO7S2/c1-3(2)4(14)20-5(15)6(8,9)21(16,17)13-22(18,19)7(10,11)12/h13H,1H2,2H3
InChIKeyOLVGVEHJRSDXLZ-UHFFFAOYSA-N
XLogP-0.01
TPSA123.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.25
LogP ≤ 5-0.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-(trifluoromethylsulfonylsulfamoyl)ethyl 2-methylprop-2-enoate
CID 88911957
3-(trifluoromethylsulfonylsulfamoyl)propyl 2-methylprop-2-enoate
CID 58364089
indium(3+);bis(1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide)
CID 131725280
N-methylmethanamine;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide
CID 171932401
2-methylprop-1-ene;2-methylprop-2-enoyl 2-methylprop-2-enoate
CID 170331800
copper;bis(1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide)
CID 161328389
copper;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide;hydrate
CID 175971884
(1,1,2,2,2-pentafluoroethylsulfonylamino)methyl 2-methylprop-2-enoate
CID 88560044
2,2-dihydroxypropanoyl 2-methylprop-2-enoate;bis(2-methylprop-2-enoic acid)
CID 161234061
2-methylprop-2-enoyl 2,2,3-trimethylbutanoate
CID 101145918
1,1-difluoro-2-[1-(2-methylprop-2-enoyloxy)ethoxy]-2-oxoethanesulfonic acid
CID 58491434
2-methyl-N-(trifluoromethylsulfonyl)but-3-ene-2-sulfonamide
CID 123826601

Frequently Asked Questions

What is the IUPAC name of [2,2-difluoro-2-(trifluoromethylsulfonylsulfamoyl)acetyl] 2-methylprop-2-enoate?
The IUPAC name of [2,2-difluoro-2-(trifluoromethylsulfonylsulfamoyl)acetyl] 2-methylprop-2-enoate (CID 88582496) is [2,2-difluoro-2-(trifluoromethylsulfonylsulfamoyl)acetyl] 2-methylprop-2-enoate.
What is the SMILES notation for [2,2-difluoro-2-(trifluoromethylsulfonylsulfamoyl)acetyl] 2-methylprop-2-enoate?
The canonical SMILES for [2,2-difluoro-2-(trifluoromethylsulfonylsulfamoyl)acetyl] 2-methylprop-2-enoate is C=C(C)C(=O)OC(=O)C(F)(F)S(=O)(=O)NS(=O)(=O)C(F)(F)F.
What is the InChIKey of [2,2-difluoro-2-(trifluoromethylsulfonylsulfamoyl)acetyl] 2-methylprop-2-enoate?
The InChIKey is OLVGVEHJRSDXLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6F5NO7S2/c1-3(2)4(14)20-5(15)6(8,9)21(16,17)13-22(18,19)7(10,11)12/h13H,1H2,2H3.
What are the key properties of [2,2-difluoro-2-(trifluoromethylsulfonylsulfamoyl)acetyl] 2-methylprop-2-enoate?
[2,2-difluoro-2-(trifluoromethylsulfonylsulfamoyl)acetyl] 2-methylprop-2-enoate has a molecular weight of 375.25 g/mol, XLogP of -0.01, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2,2-difluoro-2-(trifluoromethylsulfonylsulfamoyl)acetyl] 2-methylprop-2-enoate is sourced from PubChem (CID 88582496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).