[1-oxo-1-(2,2,2-trifluoroethoxy)propan-2-yl] sulfite

C5H6F3O5S- — CID 118684443

IUPAC[1-oxo-1-(2,2,2-trifluoroethoxy)propan-2-yl] sulfite
SMILESCC(OS(=O)[O-])C(=O)OCC(F)(F)F
InChIInChI=1S/C5H7F3O5S/c1-3(13-14(10)11)4(9)12-2-5(6,7)8/h3H,2H2,1H3,(H,10,11)/p-1
InChIKeyFDNSZIBKTFELNO-UHFFFAOYSA-M
MW235.16 g/mol
LogP0.29
Rot. Bonds4

About [1-oxo-1-(2,2,2-trifluoroethoxy)propan-2-yl] sulfite

[1-oxo-1-(2,2,2-trifluoroethoxy)propan-2-yl] sulfite (PubChem CID 118684443) has the molecular formula C5H6F3O5S- and a molecular weight of 235.16 g/mol. Its IUPAC name is [1-oxo-1-(2,2,2-trifluoroethoxy)propan-2-yl] sulfite.

Molecular Properties

Compound Name[1-oxo-1-(2,2,2-trifluoroethoxy)propan-2-yl] sulfite
PubChem CID118684443
Molecular FormulaC5H6F3O5S-
Molecular Weight235.16 g/mol
Exact Mass234.99
IUPAC Name[1-oxo-1-(2,2,2-trifluoroethoxy)propan-2-yl] sulfite
SMILESCC(OS(=O)[O-])C(=O)OCC(F)(F)F
InChIInChI=1S/C5H7F3O5S/c1-3(13-14(10)11)4(9)12-2-5(6,7)8/h3H,2H2,1H3,(H,10,11)/p-1
InChIKeyFDNSZIBKTFELNO-UHFFFAOYSA-M
XLogP0.29
TPSA75.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.16
LogP ≤ 50.29
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

2,2,2-trifluoroethyl 2-sulfooxypropanoate
CID 118687555
[1-oxo-1-(2,2,2-trifluoroethoxy)propan-2-yl] 2-methylbutanoate
CID 155645532
bis(2,2,2-trifluoroethyl) (2R,3R)-2,3-dihydroxybutanedioate
CID 24867806
2,2,2-trifluoroethyl 2-methylbut-3-enoate
CID 88901214
2,2,2-trifluoroethyl (2S,3S)-2-amino-3-methylpentanoate
CID 15170730
2,2,2-trifluoroethyl 2-(4-methylphenoxy)propanoate
CID 146526270
2,2,2-trifluoroethyl (2S)-2-amino-3,3-dimethylbutanoate
CID 15170731
2,2,2-trifluoroethyl (Z)-2,5-dimethylhex-3-enoate
CID 88559844
2-[2-(trifluoromethoxy)propanoyloxy]ethanesulfinate
CID 174558415
2,2,2-trifluoroethyl 2-bromo-2-fluoroacetate
CID 162536281
2,2,2-trifluoroethyl 2-(aziridin-2-yl)propanoate
CID 162555497
2,2,2-trifluoroethyl (2S)-2-(3-aminophenoxy)propanoate
CID 100616854

Frequently Asked Questions

What is the IUPAC name of [1-oxo-1-(2,2,2-trifluoroethoxy)propan-2-yl] sulfite?
The IUPAC name of [1-oxo-1-(2,2,2-trifluoroethoxy)propan-2-yl] sulfite (CID 118684443) is [1-oxo-1-(2,2,2-trifluoroethoxy)propan-2-yl] sulfite.
What is the SMILES notation for [1-oxo-1-(2,2,2-trifluoroethoxy)propan-2-yl] sulfite?
The canonical SMILES for [1-oxo-1-(2,2,2-trifluoroethoxy)propan-2-yl] sulfite is CC(OS(=O)[O-])C(=O)OCC(F)(F)F.
What is the InChIKey of [1-oxo-1-(2,2,2-trifluoroethoxy)propan-2-yl] sulfite?
The InChIKey is FDNSZIBKTFELNO-UHFFFAOYSA-M. The full InChI is InChI=1S/C5H7F3O5S/c1-3(13-14(10)11)4(9)12-2-5(6,7)8/h3H,2H2,1H3,(H,10,11)/p-1.
What are the key properties of [1-oxo-1-(2,2,2-trifluoroethoxy)propan-2-yl] sulfite?
[1-oxo-1-(2,2,2-trifluoroethoxy)propan-2-yl] sulfite has a molecular weight of 235.16 g/mol, XLogP of 0.29, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-oxo-1-(2,2,2-trifluoroethoxy)propan-2-yl] sulfite is sourced from PubChem (CID 118684443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).