1,1,2-trifluoro-3-hydroxy-3-oxopropane-1-sulfonate

C3H2F3O5S- — CID 58422439

IUPAC1,1,2-trifluoro-3-hydroxy-3-oxopropane-1-sulfonate
SMILESO=C(O)C(F)C(F)(F)S(=O)(=O)[O-]
InChIInChI=1S/C3H3F3O5S/c4-1(2(7)8)3(5,6)12(9,10)11/h1H,(H,7,8)(H,9,10,11)/p-1
InChIKeyUQCAWUVQPHSZQA-UHFFFAOYSA-M
MW207.10 g/mol
LogP-0.45
Rot. Bonds3

About 1,1,2-trifluoro-3-hydroxy-3-oxopropane-1-sulfonate

1,1,2-trifluoro-3-hydroxy-3-oxopropane-1-sulfonate (PubChem CID 58422439) has the molecular formula C3H2F3O5S- and a molecular weight of 207.10 g/mol. Its IUPAC name is 1,1,2-trifluoro-3-hydroxy-3-oxopropane-1-sulfonate.

Molecular Properties

Compound Name1,1,2-trifluoro-3-hydroxy-3-oxopropane-1-sulfonate
PubChem CID58422439
Molecular FormulaC3H2F3O5S-
Molecular Weight207.10 g/mol
Exact Mass206.96
IUPAC Name1,1,2-trifluoro-3-hydroxy-3-oxopropane-1-sulfonate
SMILESO=C(O)C(F)C(F)(F)S(=O)(=O)[O-]
InChIInChI=1S/C3H3F3O5S/c4-1(2(7)8)3(5,6)12(9,10)11/h1H,(H,7,8)(H,9,10,11)/p-1
InChIKeyUQCAWUVQPHSZQA-UHFFFAOYSA-M
XLogP-0.45
TPSA94.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.10
LogP ≤ 5-0.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,1,2-trifluoro-3-hydroxy-3-oxopropane-1-sulfonate?
The IUPAC name of 1,1,2-trifluoro-3-hydroxy-3-oxopropane-1-sulfonate (CID 58422439) is 1,1,2-trifluoro-3-hydroxy-3-oxopropane-1-sulfonate.
What is the SMILES notation for 1,1,2-trifluoro-3-hydroxy-3-oxopropane-1-sulfonate?
The canonical SMILES for 1,1,2-trifluoro-3-hydroxy-3-oxopropane-1-sulfonate is O=C(O)C(F)C(F)(F)S(=O)(=O)[O-].
What is the InChIKey of 1,1,2-trifluoro-3-hydroxy-3-oxopropane-1-sulfonate?
The InChIKey is UQCAWUVQPHSZQA-UHFFFAOYSA-M. The full InChI is InChI=1S/C3H3F3O5S/c4-1(2(7)8)3(5,6)12(9,10)11/h1H,(H,7,8)(H,9,10,11)/p-1.
What are the key properties of 1,1,2-trifluoro-3-hydroxy-3-oxopropane-1-sulfonate?
1,1,2-trifluoro-3-hydroxy-3-oxopropane-1-sulfonate has a molecular weight of 207.10 g/mol, XLogP of -0.45, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2-trifluoro-3-hydroxy-3-oxopropane-1-sulfonate is sourced from PubChem (CID 58422439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).