1,1,1-trifluoro-3-methoxy-3-oxopropane-2-sulfonic acid

C4H5F3O5S — CID 90268251

IUPAC1,1,1-trifluoro-3-methoxy-3-oxopropane-2-sulfonic acid
SMILESCOC(=O)C(C(F)(F)F)S(=O)(=O)O
InChIInChI=1S/C4H5F3O5S/c1-12-3(8)2(4(5,6)7)13(9,10)11/h2H,1H3,(H,9,10,11)
InChIKeyROPDAEJUCPUMGE-UHFFFAOYSA-N
MW222.14 g/mol
LogP-0.02
Rot. Bonds2

About 1,1,1-trifluoro-3-methoxy-3-oxopropane-2-sulfonic acid

1,1,1-trifluoro-3-methoxy-3-oxopropane-2-sulfonic acid (PubChem CID 90268251) has the molecular formula C4H5F3O5S and a molecular weight of 222.14 g/mol. Its IUPAC name is 1,1,1-trifluoro-3-methoxy-3-oxopropane-2-sulfonic acid.

Molecular Properties

Compound Name1,1,1-trifluoro-3-methoxy-3-oxopropane-2-sulfonic acid
PubChem CID90268251
Molecular FormulaC4H5F3O5S
Molecular Weight222.14 g/mol
Exact Mass221.98
IUPAC Name1,1,1-trifluoro-3-methoxy-3-oxopropane-2-sulfonic acid
SMILESCOC(=O)C(C(F)(F)F)S(=O)(=O)O
InChIInChI=1S/C4H5F3O5S/c1-12-3(8)2(4(5,6)7)13(9,10)11/h2H,1H3,(H,9,10,11)
InChIKeyROPDAEJUCPUMGE-UHFFFAOYSA-N
XLogP-0.02
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.14
LogP ≤ 5-0.02
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 1,1,1-trifluoro-3-methoxy-3-oxopropane-2-sulfonic acid?
The IUPAC name of 1,1,1-trifluoro-3-methoxy-3-oxopropane-2-sulfonic acid (CID 90268251) is 1,1,1-trifluoro-3-methoxy-3-oxopropane-2-sulfonic acid.
What is the SMILES notation for 1,1,1-trifluoro-3-methoxy-3-oxopropane-2-sulfonic acid?
The canonical SMILES for 1,1,1-trifluoro-3-methoxy-3-oxopropane-2-sulfonic acid is COC(=O)C(C(F)(F)F)S(=O)(=O)O.
What is the InChIKey of 1,1,1-trifluoro-3-methoxy-3-oxopropane-2-sulfonic acid?
The InChIKey is ROPDAEJUCPUMGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H5F3O5S/c1-12-3(8)2(4(5,6)7)13(9,10)11/h2H,1H3,(H,9,10,11).
What are the key properties of 1,1,1-trifluoro-3-methoxy-3-oxopropane-2-sulfonic acid?
1,1,1-trifluoro-3-methoxy-3-oxopropane-2-sulfonic acid has a molecular weight of 222.14 g/mol, XLogP of -0.02, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-3-methoxy-3-oxopropane-2-sulfonic acid is sourced from PubChem (CID 90268251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).