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

C9H10F6O7S — CID 167077952

IUPAC3,3,3-trifluoro-2-[2-(oxiran-2-ylmethoxy)acetyl]oxy-2-(trifluoromethyl)propane-1-sulfonic acid
SMILESO=C(COCC1CO1)OC(CS(=O)(=O)O)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C9H10F6O7S/c10-8(11,12)7(9(13,14)15,4-23(17,18)19)22-6(16)3-20-1-5-2-21-5/h5H,1-4H2,(H,17,18,19)
InChIKeyHZPCYNQNPXQGLF-UHFFFAOYSA-N
MW376.23 g/mol
LogP0.70
Rot. Bonds7

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

3,3,3-trifluoro-2-[2-(oxiran-2-ylmethoxy)acetyl]oxy-2-(trifluoromethyl)propane-1-sulfonic acid (PubChem CID 167077952) has the molecular formula C9H10F6O7S and a molecular weight of 376.23 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-[2-(oxiran-2-ylmethoxy)acetyl]oxy-2-(trifluoromethyl)propane-1-sulfonic acid.

Molecular Properties

Compound Name3,3,3-trifluoro-2-[2-(oxiran-2-ylmethoxy)acetyl]oxy-2-(trifluoromethyl)propane-1-sulfonic acid
PubChem CID167077952
Molecular FormulaC9H10F6O7S
Molecular Weight376.23 g/mol
Exact Mass376.01
IUPAC Name3,3,3-trifluoro-2-[2-(oxiran-2-ylmethoxy)acetyl]oxy-2-(trifluoromethyl)propane-1-sulfonic acid
SMILESO=C(COCC1CO1)OC(CS(=O)(=O)O)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C9H10F6O7S/c10-8(11,12)7(9(13,14)15,4-23(17,18)19)22-6(16)3-20-1-5-2-21-5/h5H,1-4H2,(H,17,18,19)
InChIKeyHZPCYNQNPXQGLF-UHFFFAOYSA-N
XLogP0.70
TPSA102.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.23
LogP ≤ 50.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

3,3,3-trifluoro-2-[5-(oxiran-2-ylmethoxy)bicyclo[2.2.1]heptane-2-carbonyl]oxy-2-(trifluoromethyl)propane-1-sulfonic acid
CID 167078212
3,3,3-trifluoro-2-methyl-2-[3-(oxiran-2-ylmethoxy)propanoyloxy]propane-1-sulfonic acid
CID 165080654
3,3,3-trifluoro-2-[2-(2-oxobut-3-enoxy)acetyl]oxy-2-(trifluoromethyl)propane-1-sulfonic acid
CID 126549837
3,3,3-trifluoro-2-[7-(oxiran-2-ylmethoxy)naphthalene-2-carbonyl]oxy-2-(trifluoromethyl)propane-1-sulfonic acid
CID 167078259
2-docosanoyloxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonic acid
CID 134380260
1,1-difluoro-2-[3-(oxiran-2-ylmethoxy)propanoyloxy]propane-1-sulfonic acid
CID 165023301
3,3,3-trifluoro-2-(4-propanoyloxycyclohexanecarbonyl)oxy-2-(trifluoromethyl)propane-1-sulfonic acid
CID 134419298
3,3,3-trifluoro-2-[9-[methoxy(dimethyl)silyl]nonanoyloxy]-2-(trifluoromethyl)propane-1-sulfonic acid
CID 153308380
2-(1-adamantylcarbamoyloxy)-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonic acid
CID 134383328
1,1,2,2-tetrafluoro-5-(oxiran-2-ylmethoxy)pentane-1-sulfonic acid
CID 164777532
1,1,2,2-tetrafluoro-2-(oxiran-2-ylmethoxy)ethanesulfonic acid
CID 22568726
2-(oxiran-2-ylmethoxy)-N-(trifluoromethylsulfonyl)ethanesulfonamide
CID 164777576

Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-[2-(oxiran-2-ylmethoxy)acetyl]oxy-2-(trifluoromethyl)propane-1-sulfonic acid?
The IUPAC name of 3,3,3-trifluoro-2-[2-(oxiran-2-ylmethoxy)acetyl]oxy-2-(trifluoromethyl)propane-1-sulfonic acid (CID 167077952) is 3,3,3-trifluoro-2-[2-(oxiran-2-ylmethoxy)acetyl]oxy-2-(trifluoromethyl)propane-1-sulfonic acid.
What is the SMILES notation for 3,3,3-trifluoro-2-[2-(oxiran-2-ylmethoxy)acetyl]oxy-2-(trifluoromethyl)propane-1-sulfonic acid?
The canonical SMILES for 3,3,3-trifluoro-2-[2-(oxiran-2-ylmethoxy)acetyl]oxy-2-(trifluoromethyl)propane-1-sulfonic acid is O=C(COCC1CO1)OC(CS(=O)(=O)O)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 3,3,3-trifluoro-2-[2-(oxiran-2-ylmethoxy)acetyl]oxy-2-(trifluoromethyl)propane-1-sulfonic acid?
The InChIKey is HZPCYNQNPXQGLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10F6O7S/c10-8(11,12)7(9(13,14)15,4-23(17,18)19)22-6(16)3-20-1-5-2-21-5/h5H,1-4H2,(H,17,18,19).
What are the key properties of 3,3,3-trifluoro-2-[2-(oxiran-2-ylmethoxy)acetyl]oxy-2-(trifluoromethyl)propane-1-sulfonic acid?
3,3,3-trifluoro-2-[2-(oxiran-2-ylmethoxy)acetyl]oxy-2-(trifluoromethyl)propane-1-sulfonic acid has a molecular weight of 376.23 g/mol, XLogP of 0.70, 7 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-(oxiran-2-ylmethoxy)acetyl]oxy-2-(trifluoromethyl)propane-1-sulfonic acid is sourced from PubChem (CID 167077952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).