1,1,2,2-tetrafluoro-3-hydroxypropane-1-sulfonic acid

C3H4F4O4S — CID 58037042

IUPAC1,1,2,2-tetrafluoro-3-hydroxypropane-1-sulfonic acid
SMILESO=S(=O)(O)C(F)(F)C(F)(F)CO
InChIInChI=1S/C3H4F4O4S/c4-2(5,1-8)3(6,7)12(9,10)11/h8H,1H2,(H,9,10,11)
InChIKeyVAZPHNXHOAETBY-UHFFFAOYSA-N
MW212.12 g/mol
LogP0.09
Rot. Bonds3

About 1,1,2,2-tetrafluoro-3-hydroxypropane-1-sulfonic acid

1,1,2,2-tetrafluoro-3-hydroxypropane-1-sulfonic acid (PubChem CID 58037042) has the molecular formula C3H4F4O4S and a molecular weight of 212.12 g/mol. Its IUPAC name is 1,1,2,2-tetrafluoro-3-hydroxypropane-1-sulfonic acid.

Molecular Properties

Compound Name1,1,2,2-tetrafluoro-3-hydroxypropane-1-sulfonic acid
PubChem CID58037042
Molecular FormulaC3H4F4O4S
Molecular Weight212.12 g/mol
Exact Mass211.98
IUPAC Name1,1,2,2-tetrafluoro-3-hydroxypropane-1-sulfonic acid
SMILESO=S(=O)(O)C(F)(F)C(F)(F)CO
InChIInChI=1S/C3H4F4O4S/c4-2(5,1-8)3(6,7)12(9,10)11/h8H,1H2,(H,9,10,11)
InChIKeyVAZPHNXHOAETBY-UHFFFAOYSA-N
XLogP0.09
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.12
LogP ≤ 50.09
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 1,1,2,2-tetrafluoro-3-hydroxypropane-1-sulfonic acid?
The IUPAC name of 1,1,2,2-tetrafluoro-3-hydroxypropane-1-sulfonic acid (CID 58037042) is 1,1,2,2-tetrafluoro-3-hydroxypropane-1-sulfonic acid.
What is the SMILES notation for 1,1,2,2-tetrafluoro-3-hydroxypropane-1-sulfonic acid?
The canonical SMILES for 1,1,2,2-tetrafluoro-3-hydroxypropane-1-sulfonic acid is O=S(=O)(O)C(F)(F)C(F)(F)CO.
What is the InChIKey of 1,1,2,2-tetrafluoro-3-hydroxypropane-1-sulfonic acid?
The InChIKey is VAZPHNXHOAETBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H4F4O4S/c4-2(5,1-8)3(6,7)12(9,10)11/h8H,1H2,(H,9,10,11).
What are the key properties of 1,1,2,2-tetrafluoro-3-hydroxypropane-1-sulfonic acid?
1,1,2,2-tetrafluoro-3-hydroxypropane-1-sulfonic acid has a molecular weight of 212.12 g/mol, XLogP of 0.09, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2,2-tetrafluoro-3-hydroxypropane-1-sulfonic acid is sourced from PubChem (CID 58037042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).