2-oxo-2-(2,2,2-trifluoroethylamino)ethanesulfinate

C4H5F3NO3S- — CID 174803909

IUPAC2-oxo-2-(2,2,2-trifluoroethylamino)ethanesulfinate
SMILESO=C(CS(=O)[O-])NCC(F)(F)F
InChIInChI=1S/C4H6F3NO3S/c5-4(6,7)2-8-3(9)1-12(10)11/h1-2H2,(H,8,9)(H,10,11)/p-1
InChIKeyOPUWKRZWNONQTK-UHFFFAOYSA-M
MW204.15 g/mol
LogP-0.46
Rot. Bonds3

About 2-oxo-2-(2,2,2-trifluoroethylamino)ethanesulfinate

2-oxo-2-(2,2,2-trifluoroethylamino)ethanesulfinate (PubChem CID 174803909) has the molecular formula C4H5F3NO3S- and a molecular weight of 204.15 g/mol. Its IUPAC name is 2-oxo-2-(2,2,2-trifluoroethylamino)ethanesulfinate.

Molecular Properties

Compound Name2-oxo-2-(2,2,2-trifluoroethylamino)ethanesulfinate
PubChem CID174803909
Molecular FormulaC4H5F3NO3S-
Molecular Weight204.15 g/mol
Exact Mass203.99
IUPAC Name2-oxo-2-(2,2,2-trifluoroethylamino)ethanesulfinate
SMILESO=C(CS(=O)[O-])NCC(F)(F)F
InChIInChI=1S/C4H6F3NO3S/c5-4(6,7)2-8-3(9)1-12(10)11/h1-2H2,(H,8,9)(H,10,11)/p-1
InChIKeyOPUWKRZWNONQTK-UHFFFAOYSA-M
XLogP-0.46
TPSA69.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.15
LogP ≤ 5-0.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,2,2-trifluoro-N-(2-mercaptoethyl)acetamide
CID 15003205
2-(2,2,2-Trifluoroacetamido)ethanesulfonyl chloride
CID 14028995
2,2,2-trifluoro-N-(2-sulfamoylethyl)acetamide
CID 14028996
2-[(2,2,2-Trifluoroacetyl)amino]ethanesulfonic acid
CID 17769895
2,2,2-trifluoro-N-(2-sulfanylideneethyl)acetamide
CID 19079826
1-[(2,2,2-Trifluoroacetyl)amino]ethanesulfonic acid
CID 20390536
2,2,2-trifluoro-N-(2-methanesulfonylethyl)acetamide
CID 22609710
2,2,2-trifluoro-N-(2-methylsulfonylsulfanylethyl)acetamide
CID 23401497
1-[(2,2,2-Trifluoroacetyl)amino]ethanesulfonyl chloride
CID 54279307
2-sulfanyl-N-(2,2,2-trifluoroethyl)acetamide
CID 60650073
2-[(2,2,2-Trifluoroacetyl)amino]ethanesulfonic acid;hydrochloride
CID 88792216
1-[(2,2,2-Trifluoroacetyl)amino]ethanesulfonic acid;hydrochloride
CID 88792540

Frequently Asked Questions

What is the IUPAC name of 2-oxo-2-(2,2,2-trifluoroethylamino)ethanesulfinate?
The IUPAC name of 2-oxo-2-(2,2,2-trifluoroethylamino)ethanesulfinate (CID 174803909) is 2-oxo-2-(2,2,2-trifluoroethylamino)ethanesulfinate.
What is the SMILES notation for 2-oxo-2-(2,2,2-trifluoroethylamino)ethanesulfinate?
The canonical SMILES for 2-oxo-2-(2,2,2-trifluoroethylamino)ethanesulfinate is O=C(CS(=O)[O-])NCC(F)(F)F.
What is the InChIKey of 2-oxo-2-(2,2,2-trifluoroethylamino)ethanesulfinate?
The InChIKey is OPUWKRZWNONQTK-UHFFFAOYSA-M. The full InChI is InChI=1S/C4H6F3NO3S/c5-4(6,7)2-8-3(9)1-12(10)11/h1-2H2,(H,8,9)(H,10,11)/p-1.
What are the key properties of 2-oxo-2-(2,2,2-trifluoroethylamino)ethanesulfinate?
2-oxo-2-(2,2,2-trifluoroethylamino)ethanesulfinate has a molecular weight of 204.15 g/mol, XLogP of -0.46, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxo-2-(2,2,2-trifluoroethylamino)ethanesulfinate is sourced from PubChem (CID 174803909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).