2,3,3-trifluoro-3-sulfopropanoic acid

C3H3F3O5S — CID 58422440

IUPAC2,3,3-trifluoro-3-sulfopropanoic acid
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)
InChIKeyUQCAWUVQPHSZQA-UHFFFAOYSA-N
MW208.11 g/mol
LogP-0.11
Rot. Bonds3

About 2,3,3-trifluoro-3-sulfopropanoic acid

2,3,3-trifluoro-3-sulfopropanoic acid (PubChem CID 58422440) has the molecular formula C3H3F3O5S and a molecular weight of 208.11 g/mol. Its IUPAC name is 2,3,3-trifluoro-3-sulfopropanoic acid.

Molecular Properties

Compound Name2,3,3-trifluoro-3-sulfopropanoic acid
PubChem CID58422440
Molecular FormulaC3H3F3O5S
Molecular Weight208.11 g/mol
Exact Mass207.97
IUPAC Name2,3,3-trifluoro-3-sulfopropanoic acid
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)
InChIKeyUQCAWUVQPHSZQA-UHFFFAOYSA-N
XLogP-0.11
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.11
LogP ≤ 5-0.11
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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Frequently Asked Questions

What is the IUPAC name of 2,3,3-trifluoro-3-sulfopropanoic acid?
The IUPAC name of 2,3,3-trifluoro-3-sulfopropanoic acid (CID 58422440) is 2,3,3-trifluoro-3-sulfopropanoic acid.
What is the SMILES notation for 2,3,3-trifluoro-3-sulfopropanoic acid?
The canonical SMILES for 2,3,3-trifluoro-3-sulfopropanoic acid is O=C(O)C(F)C(F)(F)S(=O)(=O)O.
What is the InChIKey of 2,3,3-trifluoro-3-sulfopropanoic acid?
The InChIKey is UQCAWUVQPHSZQA-UHFFFAOYSA-N. 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).
What are the key properties of 2,3,3-trifluoro-3-sulfopropanoic acid?
2,3,3-trifluoro-3-sulfopropanoic acid has a molecular weight of 208.11 g/mol, XLogP of -0.11, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,3-trifluoro-3-sulfopropanoic acid is sourced from PubChem (CID 58422440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).