3,3,3-trifluoro-2-[2-(2-oxobut-3-enoxy)acetyl]oxy-2-(trifluoromethyl)propane-1-sulfonic acid

C10H10F6O7S — CID 126549837

IUPAC3,3,3-trifluoro-2-[2-(2-oxobut-3-enoxy)acetyl]oxy-2-(trifluoromethyl)propane-1-sulfonic acid
SMILESC=CC(=O)COCC(=O)OC(CS(=O)(=O)O)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C10H10F6O7S/c1-2-6(17)3-22-4-7(18)23-8(9(11,12)13,10(14,15)16)5-24(19,20)21/h2H,1,3-5H2,(H,19,20,21)
InChIKeyNYBOHVSFRJCWCJ-UHFFFAOYSA-N
MW388.24 g/mol
LogP1.05
Rot. Bonds8

About 3,3,3-trifluoro-2-[2-(2-oxobut-3-enoxy)acetyl]oxy-2-(trifluoromethyl)propane-1-sulfonic acid

3,3,3-trifluoro-2-[2-(2-oxobut-3-enoxy)acetyl]oxy-2-(trifluoromethyl)propane-1-sulfonic acid (PubChem CID 126549837) has the molecular formula C10H10F6O7S and a molecular weight of 388.24 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-[2-(2-oxobut-3-enoxy)acetyl]oxy-2-(trifluoromethyl)propane-1-sulfonic acid.

Molecular Properties

Compound Name3,3,3-trifluoro-2-[2-(2-oxobut-3-enoxy)acetyl]oxy-2-(trifluoromethyl)propane-1-sulfonic acid
PubChem CID126549837
Molecular FormulaC10H10F6O7S
Molecular Weight388.24 g/mol
Exact Mass388.01
IUPAC Name3,3,3-trifluoro-2-[2-(2-oxobut-3-enoxy)acetyl]oxy-2-(trifluoromethyl)propane-1-sulfonic acid
SMILESC=CC(=O)COCC(=O)OC(CS(=O)(=O)O)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C10H10F6O7S/c1-2-6(17)3-22-4-7(18)23-8(9(11,12)13,10(14,15)16)5-24(19,20)21/h2H,1,3-5H2,(H,19,20,21)
InChIKeyNYBOHVSFRJCWCJ-UHFFFAOYSA-N
XLogP1.05
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.24
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

3,3,3-trifluoro-2-[2-(oxiran-2-ylmethoxy)acetyl]oxy-2-(trifluoromethyl)propane-1-sulfonic acid
CID 167077952
3,3,3-trifluoro-2-[4-oxo-4-[1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl]oxybutanoyl]oxy-2-(trifluoromethyl)propane-1-sulfonic acid
CID 134379923
3,3,3-trifluoro-2-(4-prop-2-enoyloxycyclohexanecarbonyl)oxy-2-(trifluoromethyl)propane-1-sulfonic acid
CID 126549856
2-docosanoyloxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonic acid
CID 134380260
3,3,3-trifluoro-2-[9-[methoxy(dimethyl)silyl]nonanoyloxy]-2-(trifluoromethyl)propane-1-sulfonic acid
CID 153308380
3,3,3-trifluoro-2-[3-(N-methylanilino)propanoyloxy]-2-(trifluoromethyl)propane-1-sulfonic acid
CID 134384386
3,3,3-trifluoro-2-(trifluoromethyl)-2-[(E)-3-(3,4,5-trihydroxyphenyl)prop-2-enoyl]oxypropane-1-sulfonic acid
CID 155323453
3,3,3-trifluoro-2-(4-propanoyloxycyclohexanecarbonyl)oxy-2-(trifluoromethyl)propane-1-sulfonic acid
CID 134419298
3,3,3-trifluoro-2-propanoyloxy-2-(trifluoromethyl)propane-1-sulfonate
CID 140850758
2-[1,1,1,3,3,3-hexafluoro-2-(sulfomethyl)propan-2-yl]oxycarbonylcyclohexane-1-carboxylic acid
CID 59445698
3,3,3-trifluoro-2-[3-(9-oxo-3-bicyclo[3.3.1]nonanyl)propanoyloxy]-2-(trifluoromethyl)propane-1-sulfonic acid
CID 138646747
6-(2-oxobut-3-enoxy)hex-1-en-3-one
CID 147998253

Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-[2-(2-oxobut-3-enoxy)acetyl]oxy-2-(trifluoromethyl)propane-1-sulfonic acid?
The IUPAC name of 3,3,3-trifluoro-2-[2-(2-oxobut-3-enoxy)acetyl]oxy-2-(trifluoromethyl)propane-1-sulfonic acid (CID 126549837) is 3,3,3-trifluoro-2-[2-(2-oxobut-3-enoxy)acetyl]oxy-2-(trifluoromethyl)propane-1-sulfonic acid.
What is the SMILES notation for 3,3,3-trifluoro-2-[2-(2-oxobut-3-enoxy)acetyl]oxy-2-(trifluoromethyl)propane-1-sulfonic acid?
The canonical SMILES for 3,3,3-trifluoro-2-[2-(2-oxobut-3-enoxy)acetyl]oxy-2-(trifluoromethyl)propane-1-sulfonic acid is C=CC(=O)COCC(=O)OC(CS(=O)(=O)O)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 3,3,3-trifluoro-2-[2-(2-oxobut-3-enoxy)acetyl]oxy-2-(trifluoromethyl)propane-1-sulfonic acid?
The InChIKey is NYBOHVSFRJCWCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10F6O7S/c1-2-6(17)3-22-4-7(18)23-8(9(11,12)13,10(14,15)16)5-24(19,20)21/h2H,1,3-5H2,(H,19,20,21).
What are the key properties of 3,3,3-trifluoro-2-[2-(2-oxobut-3-enoxy)acetyl]oxy-2-(trifluoromethyl)propane-1-sulfonic acid?
3,3,3-trifluoro-2-[2-(2-oxobut-3-enoxy)acetyl]oxy-2-(trifluoromethyl)propane-1-sulfonic acid has a molecular weight of 388.24 g/mol, XLogP of 1.05, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-2-[2-(2-oxobut-3-enoxy)acetyl]oxy-2-(trifluoromethyl)propane-1-sulfonic acid is sourced from PubChem (CID 126549837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).