3-(trifluoromethylsulfonylsulfamoyl)propyl 2-methylprop-2-enoate

C8H12F3NO6S2 — CID 58364089

IUPAC3-(trifluoromethylsulfonylsulfamoyl)propyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCCS(=O)(=O)NS(=O)(=O)C(F)(F)F
InChIInChI=1S/C8H12F3NO6S2/c1-6(2)7(13)18-4-3-5-19(14,15)12-20(16,17)8(9,10)11/h12H,1,3-5H2,2H3
InChIKeySAWYOHUIOZOWFC-UHFFFAOYSA-N
MW339.31 g/mol
LogP0.26
Rot. Bonds7

About 3-(trifluoromethylsulfonylsulfamoyl)propyl 2-methylprop-2-enoate

3-(trifluoromethylsulfonylsulfamoyl)propyl 2-methylprop-2-enoate (PubChem CID 58364089) has the molecular formula C8H12F3NO6S2 and a molecular weight of 339.31 g/mol. Its IUPAC name is 3-(trifluoromethylsulfonylsulfamoyl)propyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name3-(trifluoromethylsulfonylsulfamoyl)propyl 2-methylprop-2-enoate
PubChem CID58364089
Molecular FormulaC8H12F3NO6S2
Molecular Weight339.31 g/mol
Exact Mass339.01
IUPAC Name3-(trifluoromethylsulfonylsulfamoyl)propyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCCS(=O)(=O)NS(=O)(=O)C(F)(F)F
InChIInChI=1S/C8H12F3NO6S2/c1-6(2)7(13)18-4-3-5-19(14,15)12-20(16,17)8(9,10)11/h12H,1,3-5H2,2H3
InChIKeySAWYOHUIOZOWFC-UHFFFAOYSA-N
XLogP0.26
TPSA106.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.31
LogP ≤ 50.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-(trimethyl-λ4-sulfanyl)propyl 2-methylprop-2-enoate
CID 126489334
3-[3-(2-methylprop-2-enoyloxysulfonyl)propoxysulfonyl]propyl 2-methylprop-2-enoate
CID 174759874
sodium 3-(2-methylprop-2-enoyloxy)propylsulfonyl-(trifluoromethylsulfonyl)azanide
CID 162420868
3-(2-methylprop-2-enoyloxy)propylsulfonyl-(1,1,2,2,2-pentafluoroethylsulfonyl)azanide
CID 170776197
bis[4-(2-methylprop-2-enoyloxy)butyl] oxalate
CID 118147382
ethene;4-(2-methylprop-2-enoyloxy)butyl 2-methylprop-2-enoate;6-(2-methylprop-2-enoyloxy)hexyl 2-methylprop-2-enoate
CID 88685309
2-[[6,7,7,7-tetrafluoro-4-[2,3,3,3-tetrafluoro-2-(trifluoromethyl)propyl]-6-(trifluoromethyl)heptyl]sulfonylamino]ethyl 2-methylprop-2-enoate
CID 59689371
6-(2-methylprop-2-enoyloxy)hexane-1-sulfonate
CID 140800705
[2,2-difluoro-2-(trifluoromethylsulfonylsulfamoyl)acetyl] 2-methylprop-2-enoate
CID 88582496
3-aminooxysulfonylpropyl 3-(2-methylprop-2-enoyloxy)-2-(2-methylprop-2-enoyloxymethyl)propanoate
CID 122613105
bis(ethane-1,2-diol);4-(2-methylprop-2-enoyloxy)butyl 2-methylprop-2-enoate
CID 88656789

Frequently Asked Questions

What is the IUPAC name of 3-(trifluoromethylsulfonylsulfamoyl)propyl 2-methylprop-2-enoate?
The IUPAC name of 3-(trifluoromethylsulfonylsulfamoyl)propyl 2-methylprop-2-enoate (CID 58364089) is 3-(trifluoromethylsulfonylsulfamoyl)propyl 2-methylprop-2-enoate.
What is the SMILES notation for 3-(trifluoromethylsulfonylsulfamoyl)propyl 2-methylprop-2-enoate?
The canonical SMILES for 3-(trifluoromethylsulfonylsulfamoyl)propyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCCS(=O)(=O)NS(=O)(=O)C(F)(F)F.
What is the InChIKey of 3-(trifluoromethylsulfonylsulfamoyl)propyl 2-methylprop-2-enoate?
The InChIKey is SAWYOHUIOZOWFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12F3NO6S2/c1-6(2)7(13)18-4-3-5-19(14,15)12-20(16,17)8(9,10)11/h12H,1,3-5H2,2H3.
What are the key properties of 3-(trifluoromethylsulfonylsulfamoyl)propyl 2-methylprop-2-enoate?
3-(trifluoromethylsulfonylsulfamoyl)propyl 2-methylprop-2-enoate has a molecular weight of 339.31 g/mol, XLogP of 0.26, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(trifluoromethylsulfonylsulfamoyl)propyl 2-methylprop-2-enoate is sourced from PubChem (CID 58364089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).