2,2,3,3-tetrafluoro-3-sulfopropanoic acid

C3H2F4O5S — CID 23312486

IUPAC2,2,3,3-tetrafluoro-3-sulfopropanoic acid
SMILESO=C(O)C(F)(F)C(F)(F)S(=O)(=O)O
InChIInChI=1S/C3H2F4O5S/c4-2(5,1(8)9)3(6,7)13(10,11)12/h(H,8,9)(H,10,11,12)
InChIKeyNWMVQEZTZDXZDN-UHFFFAOYSA-N
MW226.10 g/mol
LogP0.19
Rot. Bonds3

About 2,2,3,3-tetrafluoro-3-sulfopropanoic acid

2,2,3,3-tetrafluoro-3-sulfopropanoic acid (PubChem CID 23312486) has the molecular formula C3H2F4O5S and a molecular weight of 226.10 g/mol. Its IUPAC name is 2,2,3,3-tetrafluoro-3-sulfopropanoic acid.

Molecular Properties

Compound Name2,2,3,3-tetrafluoro-3-sulfopropanoic acid
PubChem CID23312486
Molecular FormulaC3H2F4O5S
Molecular Weight226.10 g/mol
Exact Mass225.96
IUPAC Name2,2,3,3-tetrafluoro-3-sulfopropanoic acid
SMILESO=C(O)C(F)(F)C(F)(F)S(=O)(=O)O
InChIInChI=1S/C3H2F4O5S/c4-2(5,1(8)9)3(6,7)13(10,11)12/h(H,8,9)(H,10,11,12)
InChIKeyNWMVQEZTZDXZDN-UHFFFAOYSA-N
XLogP0.19
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.10
LogP ≤ 50.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,2,3,3-tetrafluoro-3-sulfopropanoic acid?
The IUPAC name of 2,2,3,3-tetrafluoro-3-sulfopropanoic acid (CID 23312486) is 2,2,3,3-tetrafluoro-3-sulfopropanoic acid.
What is the SMILES notation for 2,2,3,3-tetrafluoro-3-sulfopropanoic acid?
The canonical SMILES for 2,2,3,3-tetrafluoro-3-sulfopropanoic acid is O=C(O)C(F)(F)C(F)(F)S(=O)(=O)O.
What is the InChIKey of 2,2,3,3-tetrafluoro-3-sulfopropanoic acid?
The InChIKey is NWMVQEZTZDXZDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H2F4O5S/c4-2(5,1(8)9)3(6,7)13(10,11)12/h(H,8,9)(H,10,11,12).
What are the key properties of 2,2,3,3-tetrafluoro-3-sulfopropanoic acid?
2,2,3,3-tetrafluoro-3-sulfopropanoic acid has a molecular weight of 226.10 g/mol, XLogP of 0.19, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3,3-tetrafluoro-3-sulfopropanoic acid is sourced from PubChem (CID 23312486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).