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

C4H4F3O5S- — CID 58422515

IUPAC1,1,2-trifluoro-3-methoxy-3-oxopropane-1-sulfonate
SMILESCOC(=O)C(F)C(F)(F)S(=O)(=O)[O-]
InChIInChI=1S/C4H5F3O5S/c1-12-3(8)2(5)4(6,7)13(9,10)11/h2H,1H3,(H,9,10,11)/p-1
InChIKeyOOVQGBZTTFVIPH-UHFFFAOYSA-M
MW221.13 g/mol
LogP-0.36
Rot. Bonds3

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

1,1,2-trifluoro-3-methoxy-3-oxopropane-1-sulfonate (PubChem CID 58422515) has the molecular formula C4H4F3O5S- and a molecular weight of 221.13 g/mol. Its IUPAC name is 1,1,2-trifluoro-3-methoxy-3-oxopropane-1-sulfonate.

Molecular Properties

Compound Name1,1,2-trifluoro-3-methoxy-3-oxopropane-1-sulfonate
PubChem CID58422515
Molecular FormulaC4H4F3O5S-
Molecular Weight221.13 g/mol
Exact Mass220.97
IUPAC Name1,1,2-trifluoro-3-methoxy-3-oxopropane-1-sulfonate
SMILESCOC(=O)C(F)C(F)(F)S(=O)(=O)[O-]
InChIInChI=1S/C4H5F3O5S/c1-12-3(8)2(5)4(6,7)13(9,10)11/h2H,1H3,(H,9,10,11)/p-1
InChIKeyOOVQGBZTTFVIPH-UHFFFAOYSA-M
XLogP-0.36
TPSA83.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.13
LogP ≤ 5-0.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-methoxy-3-oxopropane-1-sulfonate?
The IUPAC name of 1,1,2-trifluoro-3-methoxy-3-oxopropane-1-sulfonate (CID 58422515) is 1,1,2-trifluoro-3-methoxy-3-oxopropane-1-sulfonate.
What is the SMILES notation for 1,1,2-trifluoro-3-methoxy-3-oxopropane-1-sulfonate?
The canonical SMILES for 1,1,2-trifluoro-3-methoxy-3-oxopropane-1-sulfonate is COC(=O)C(F)C(F)(F)S(=O)(=O)[O-].
What is the InChIKey of 1,1,2-trifluoro-3-methoxy-3-oxopropane-1-sulfonate?
The InChIKey is OOVQGBZTTFVIPH-UHFFFAOYSA-M. The full InChI is InChI=1S/C4H5F3O5S/c1-12-3(8)2(5)4(6,7)13(9,10)11/h2H,1H3,(H,9,10,11)/p-1.
What are the key properties of 1,1,2-trifluoro-3-methoxy-3-oxopropane-1-sulfonate?
1,1,2-trifluoro-3-methoxy-3-oxopropane-1-sulfonate has a molecular weight of 221.13 g/mol, XLogP of -0.36, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2-trifluoro-3-methoxy-3-oxopropane-1-sulfonate is sourced from PubChem (CID 58422515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).