3-hydroxy-2-(trifluoromethylsulfonyl)propanoic acid

C4H5F3O5S — CID 90731655

IUPAC3-hydroxy-2-(trifluoromethylsulfonyl)propanoic acid
SMILESO=C(O)C(CO)S(=O)(=O)C(F)(F)F
InChIInChI=1S/C4H5F3O5S/c5-4(6,7)13(11,12)2(1-8)3(9)10/h2,8H,1H2,(H,9,10)
InChIKeyLPJBJOFSWKFOQC-UHFFFAOYSA-N
MW222.14 g/mol
LogP-0.63
Rot. Bonds3

About 3-hydroxy-2-(trifluoromethylsulfonyl)propanoic acid

3-hydroxy-2-(trifluoromethylsulfonyl)propanoic acid (PubChem CID 90731655) has the molecular formula C4H5F3O5S and a molecular weight of 222.14 g/mol. Its IUPAC name is 3-hydroxy-2-(trifluoromethylsulfonyl)propanoic acid.

Molecular Properties

Compound Name3-hydroxy-2-(trifluoromethylsulfonyl)propanoic acid
PubChem CID90731655
Molecular FormulaC4H5F3O5S
Molecular Weight222.14 g/mol
Exact Mass221.98
IUPAC Name3-hydroxy-2-(trifluoromethylsulfonyl)propanoic acid
SMILESO=C(O)C(CO)S(=O)(=O)C(F)(F)F
InChIInChI=1S/C4H5F3O5S/c5-4(6,7)13(11,12)2(1-8)3(9)10/h2,8H,1H2,(H,9,10)
InChIKeyLPJBJOFSWKFOQC-UHFFFAOYSA-N
XLogP-0.63
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.14
LogP ≤ 5-0.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2-(trifluoromethylsulfonyl)propanoic acid?
The IUPAC name of 3-hydroxy-2-(trifluoromethylsulfonyl)propanoic acid (CID 90731655) is 3-hydroxy-2-(trifluoromethylsulfonyl)propanoic acid.
What is the SMILES notation for 3-hydroxy-2-(trifluoromethylsulfonyl)propanoic acid?
The canonical SMILES for 3-hydroxy-2-(trifluoromethylsulfonyl)propanoic acid is O=C(O)C(CO)S(=O)(=O)C(F)(F)F.
What is the InChIKey of 3-hydroxy-2-(trifluoromethylsulfonyl)propanoic acid?
The InChIKey is LPJBJOFSWKFOQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H5F3O5S/c5-4(6,7)13(11,12)2(1-8)3(9)10/h2,8H,1H2,(H,9,10).
What are the key properties of 3-hydroxy-2-(trifluoromethylsulfonyl)propanoic acid?
3-hydroxy-2-(trifluoromethylsulfonyl)propanoic acid has a molecular weight of 222.14 g/mol, XLogP of -0.63, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2-(trifluoromethylsulfonyl)propanoic acid is sourced from PubChem (CID 90731655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).