3-amino-2-(2,2,2-trifluoroacetyl)oxypropane-1-sulfonic acid

C5H8F3NO5S — CID 11680388

IUPAC3-amino-2-(2,2,2-trifluoroacetyl)oxypropane-1-sulfonic acid
SMILESNCC(CS(=O)(=O)O)OC(=O)C(F)(F)F
InChIInChI=1S/C5H8F3NO5S/c6-5(7,8)4(10)14-3(1-9)2-15(11,12)13/h3H,1-2,9H2,(H,11,12,13)
InChIKeyCHJIQYASIZBFGG-UHFFFAOYSA-N
MW251.18 g/mol
LogP-0.69
Rot. Bonds4

About 3-amino-2-(2,2,2-trifluoroacetyl)oxypropane-1-sulfonic acid

3-amino-2-(2,2,2-trifluoroacetyl)oxypropane-1-sulfonic acid (PubChem CID 11680388) has the molecular formula C5H8F3NO5S and a molecular weight of 251.18 g/mol. Its IUPAC name is 3-amino-2-(2,2,2-trifluoroacetyl)oxypropane-1-sulfonic acid.

Molecular Properties

Compound Name3-amino-2-(2,2,2-trifluoroacetyl)oxypropane-1-sulfonic acid
PubChem CID11680388
Molecular FormulaC5H8F3NO5S
Molecular Weight251.18 g/mol
Exact Mass251.01
IUPAC Name3-amino-2-(2,2,2-trifluoroacetyl)oxypropane-1-sulfonic acid
SMILESNCC(CS(=O)(=O)O)OC(=O)C(F)(F)F
InChIInChI=1S/C5H8F3NO5S/c6-5(7,8)4(10)14-3(1-9)2-15(11,12)13/h3H,1-2,9H2,(H,11,12,13)
InChIKeyCHJIQYASIZBFGG-UHFFFAOYSA-N
XLogP-0.69
TPSA106.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.18
LogP ≤ 5-0.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-Amino-2-(2,2,3,3,3-pentafluoropropanoyloxy)propane-1-sulfonic acid
CID 58691856
2-[2-(2,2,2-Trifluoroethoxy)ethylsulfamoyl]acetic acid
CID 63827503
2-[2-(2,2,2-Trifluoroethoxy)ethylsulfamoyl]propanoic acid
CID 63827853
3-[2-(2,2,2-Trifluoroethoxy)ethylsulfamoyl]propanoic acid
CID 63828921
Ethyl 3-[(3,3,3-trifluoro-2-hydroxypropyl)sulfamoyl]propanoate
CID 103833976
Methyl 2-[(3,3,3-trifluoro-2-hydroxypropyl)sulfamoyl]acetate
CID 103834044
Ethyl 2-[(3,3,3-trifluoro-2-hydroxypropyl)sulfamoyl]acetate
CID 103834077
Methyl 2-[(3,3-difluoro-2-hydroxypropyl)sulfamoyl]acetate
CID 103836842
Ethyl 2-[(3,3-difluoro-2-hydroxypropyl)sulfamoyl]acetate
CID 103836879
2-[(3,3,3-Trifluoro-2-hydroxypropyl)sulfamoyl]acetic acid
CID 105642709
2-[(3,3-Difluoro-2-hydroxypropyl)sulfamoyl]acetic acid
CID 105642837
Methyl 3-[(3,3,3-trifluoro-2-hydroxypropyl)sulfamoyl]propanoate
CID 105649280

Frequently Asked Questions

What is the IUPAC name of 3-amino-2-(2,2,2-trifluoroacetyl)oxypropane-1-sulfonic acid?
The IUPAC name of 3-amino-2-(2,2,2-trifluoroacetyl)oxypropane-1-sulfonic acid (CID 11680388) is 3-amino-2-(2,2,2-trifluoroacetyl)oxypropane-1-sulfonic acid.
What is the SMILES notation for 3-amino-2-(2,2,2-trifluoroacetyl)oxypropane-1-sulfonic acid?
The canonical SMILES for 3-amino-2-(2,2,2-trifluoroacetyl)oxypropane-1-sulfonic acid is NCC(CS(=O)(=O)O)OC(=O)C(F)(F)F.
What is the InChIKey of 3-amino-2-(2,2,2-trifluoroacetyl)oxypropane-1-sulfonic acid?
The InChIKey is CHJIQYASIZBFGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8F3NO5S/c6-5(7,8)4(10)14-3(1-9)2-15(11,12)13/h3H,1-2,9H2,(H,11,12,13).
What are the key properties of 3-amino-2-(2,2,2-trifluoroacetyl)oxypropane-1-sulfonic acid?
3-amino-2-(2,2,2-trifluoroacetyl)oxypropane-1-sulfonic acid has a molecular weight of 251.18 g/mol, XLogP of -0.69, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-(2,2,2-trifluoroacetyl)oxypropane-1-sulfonic acid is sourced from PubChem (CID 11680388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).