2-[2-(trifluoromethoxy)propanoyloxy]ethanesulfinate

C6H8F3O5S- — CID 174558415

IUPAC2-[2-(trifluoromethoxy)propanoyloxy]ethanesulfinate
SMILESCC(OC(F)(F)F)C(=O)OCCS(=O)[O-]
InChIInChI=1S/C6H9F3O5S/c1-4(14-6(7,8)9)5(10)13-2-3-15(11)12/h4H,2-3H2,1H3,(H,11,12)/p-1
InChIKeyAWKHLOWEKYHEHW-UHFFFAOYSA-M
MW249.19 g/mol
LogP0.33
Rot. Bonds5

About 2-[2-(trifluoromethoxy)propanoyloxy]ethanesulfinate

2-[2-(trifluoromethoxy)propanoyloxy]ethanesulfinate (PubChem CID 174558415) has the molecular formula C6H8F3O5S- and a molecular weight of 249.19 g/mol. Its IUPAC name is 2-[2-(trifluoromethoxy)propanoyloxy]ethanesulfinate.

Molecular Properties

Compound Name2-[2-(trifluoromethoxy)propanoyloxy]ethanesulfinate
PubChem CID174558415
Molecular FormulaC6H8F3O5S-
Molecular Weight249.19 g/mol
Exact Mass249.01
IUPAC Name2-[2-(trifluoromethoxy)propanoyloxy]ethanesulfinate
SMILESCC(OC(F)(F)F)C(=O)OCCS(=O)[O-]
InChIInChI=1S/C6H9F3O5S/c1-4(14-6(7,8)9)5(10)13-2-3-15(11)12/h4H,2-3H2,1H3,(H,11,12)/p-1
InChIKeyAWKHLOWEKYHEHW-UHFFFAOYSA-M
XLogP0.33
TPSA75.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.19
LogP ≤ 50.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[1-oxo-1-(2,2,2-trifluoroethoxy)propan-2-yl] sulfite
CID 118684443
2-(2-methylpropoxy)ethanesulfinate
CID 174965420
2-benzoyloxyethanesulfinate
CID 57142573
decyl 2-[(2-methylpropan-2-yl)oxy]propanoate
CID 175299623
3-(trifluoromethoxy)butanoic acid
CID 87118364
(3R)-3-(trifluoromethoxy)butanoic acid
CID 107876657
3-(2-methylbutoxy)-3-oxopropane-1-sulfinate
CID 91307633
2-(2,2,2-trifluoroethoxy)ethyl 2-ethoxypropanoate
CID 88537702
2-(2-methoxyethoxymethoxy)ethanesulfinate
CID 57218181
2-[2-(methylamino)ethoxy]ethanesulfinate
CID 134379133
3-ethoxy-3-oxopropane-1-sulfinate
CID 57008838
3-butoxy-3-oxopropane-1-sulfinate
CID 91355444

Frequently Asked Questions

What is the IUPAC name of 2-[2-(trifluoromethoxy)propanoyloxy]ethanesulfinate?
The IUPAC name of 2-[2-(trifluoromethoxy)propanoyloxy]ethanesulfinate (CID 174558415) is 2-[2-(trifluoromethoxy)propanoyloxy]ethanesulfinate.
What is the SMILES notation for 2-[2-(trifluoromethoxy)propanoyloxy]ethanesulfinate?
The canonical SMILES for 2-[2-(trifluoromethoxy)propanoyloxy]ethanesulfinate is CC(OC(F)(F)F)C(=O)OCCS(=O)[O-].
What is the InChIKey of 2-[2-(trifluoromethoxy)propanoyloxy]ethanesulfinate?
The InChIKey is AWKHLOWEKYHEHW-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H9F3O5S/c1-4(14-6(7,8)9)5(10)13-2-3-15(11)12/h4H,2-3H2,1H3,(H,11,12)/p-1.
What are the key properties of 2-[2-(trifluoromethoxy)propanoyloxy]ethanesulfinate?
2-[2-(trifluoromethoxy)propanoyloxy]ethanesulfinate has a molecular weight of 249.19 g/mol, XLogP of 0.33, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(trifluoromethoxy)propanoyloxy]ethanesulfinate is sourced from PubChem (CID 174558415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).