3-oxo-3-(2,2,2-trifluoroethylamino)propane-1-sulfonic acid

C5H8F3NO4S — CID 134693296

IUPAC3-oxo-3-(2,2,2-trifluoroethylamino)propane-1-sulfonic acid
SMILESO=C(CCS(=O)(=O)O)NCC(F)(F)F
InChIInChI=1S/C5H8F3NO4S/c6-5(7,8)3-9-4(10)1-2-14(11,12)13/h1-3H2,(H,9,10)(H,11,12,13)
InChIKeyFXUZJESCBQZAHS-UHFFFAOYSA-N
MW235.18 g/mol
LogP-0.06
Rot. Bonds4

About 3-oxo-3-(2,2,2-trifluoroethylamino)propane-1-sulfonic acid

3-oxo-3-(2,2,2-trifluoroethylamino)propane-1-sulfonic acid (PubChem CID 134693296) has the molecular formula C5H8F3NO4S and a molecular weight of 235.18 g/mol. Its IUPAC name is 3-oxo-3-(2,2,2-trifluoroethylamino)propane-1-sulfonic acid.

Molecular Properties

Compound Name3-oxo-3-(2,2,2-trifluoroethylamino)propane-1-sulfonic acid
PubChem CID134693296
Molecular FormulaC5H8F3NO4S
Molecular Weight235.18 g/mol
Exact Mass235.01
IUPAC Name3-oxo-3-(2,2,2-trifluoroethylamino)propane-1-sulfonic acid
SMILESO=C(CCS(=O)(=O)O)NCC(F)(F)F
InChIInChI=1S/C5H8F3NO4S/c6-5(7,8)3-9-4(10)1-2-14(11,12)13/h1-3H2,(H,9,10)(H,11,12,13)
InChIKeyFXUZJESCBQZAHS-UHFFFAOYSA-N
XLogP-0.06
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.18
LogP ≤ 5-0.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 71158
N-propanoyltaurine
CID 172407762
Pivaloyltaurine
CID 194447
Propionyltaurine
CID 53723115
Butanoyltaurine
CID 85956605
2-[(2,2,2-Trifluoroacetyl)amino]ethanesulfonic acid
CID 17769895
1-[(2,2,2-Trifluoroacetyl)amino]ethanesulfonic acid
CID 20390536
1,1-Difluoro-2-oxo-2-(propylamino)ethanesulfonate
CID 59349884
1,1-Difluoro-2-oxo-2-(propylamino)ethanesulfonic acid
CID 59349885
3-Acetamidopropane-1-sulfonic acid;2,2,2-trifluoroacetic acid
CID 87614580
3-Acetamidopropylsulfonyl 2,2,2-trifluoroacetate
CID 87614581
2-(Butylamino)-1,1-difluoro-2-oxoethanesulfonic acid
CID 88577974

Frequently Asked Questions

What is the IUPAC name of 3-oxo-3-(2,2,2-trifluoroethylamino)propane-1-sulfonic acid?
The IUPAC name of 3-oxo-3-(2,2,2-trifluoroethylamino)propane-1-sulfonic acid (CID 134693296) is 3-oxo-3-(2,2,2-trifluoroethylamino)propane-1-sulfonic acid.
What is the SMILES notation for 3-oxo-3-(2,2,2-trifluoroethylamino)propane-1-sulfonic acid?
The canonical SMILES for 3-oxo-3-(2,2,2-trifluoroethylamino)propane-1-sulfonic acid is O=C(CCS(=O)(=O)O)NCC(F)(F)F.
What is the InChIKey of 3-oxo-3-(2,2,2-trifluoroethylamino)propane-1-sulfonic acid?
The InChIKey is FXUZJESCBQZAHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8F3NO4S/c6-5(7,8)3-9-4(10)1-2-14(11,12)13/h1-3H2,(H,9,10)(H,11,12,13).
What are the key properties of 3-oxo-3-(2,2,2-trifluoroethylamino)propane-1-sulfonic acid?
3-oxo-3-(2,2,2-trifluoroethylamino)propane-1-sulfonic acid has a molecular weight of 235.18 g/mol, XLogP of -0.06, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxo-3-(2,2,2-trifluoroethylamino)propane-1-sulfonic acid is sourced from PubChem (CID 134693296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).