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

C5H7F3O6S — CID 118534734

IUPAC1,1,1-trifluoro-2,3-dimethoxy-3-oxopropane-2-sulfonic acid
SMILESCOC(=O)C(OC)(C(F)(F)F)S(=O)(=O)O
InChIInChI=1S/C5H7F3O6S/c1-13-3(9)4(14-2,5(6,7)8)15(10,11)12/h1-2H3,(H,10,11,12)
InChIKeyKKTMMSNLZFIURJ-UHFFFAOYSA-N
MW252.17 g/mol
LogP-0.05
Rot. Bonds3

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

1,1,1-trifluoro-2,3-dimethoxy-3-oxopropane-2-sulfonic acid (PubChem CID 118534734) has the molecular formula C5H7F3O6S and a molecular weight of 252.17 g/mol. Its IUPAC name is 1,1,1-trifluoro-2,3-dimethoxy-3-oxopropane-2-sulfonic acid.

Molecular Properties

Compound Name1,1,1-trifluoro-2,3-dimethoxy-3-oxopropane-2-sulfonic acid
PubChem CID118534734
Molecular FormulaC5H7F3O6S
Molecular Weight252.17 g/mol
Exact Mass251.99
IUPAC Name1,1,1-trifluoro-2,3-dimethoxy-3-oxopropane-2-sulfonic acid
SMILESCOC(=O)C(OC)(C(F)(F)F)S(=O)(=O)O
InChIInChI=1S/C5H7F3O6S/c1-13-3(9)4(14-2,5(6,7)8)15(10,11)12/h1-2H3,(H,10,11,12)
InChIKeyKKTMMSNLZFIURJ-UHFFFAOYSA-N
XLogP-0.05
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.17
LogP ≤ 5-0.05
H-Bond Donors ≤ 51
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 1,1,1-trifluoro-2,3-dimethoxy-3-oxopropane-2-sulfonic acid?
The IUPAC name of 1,1,1-trifluoro-2,3-dimethoxy-3-oxopropane-2-sulfonic acid (CID 118534734) is 1,1,1-trifluoro-2,3-dimethoxy-3-oxopropane-2-sulfonic acid.
What is the SMILES notation for 1,1,1-trifluoro-2,3-dimethoxy-3-oxopropane-2-sulfonic acid?
The canonical SMILES for 1,1,1-trifluoro-2,3-dimethoxy-3-oxopropane-2-sulfonic acid is COC(=O)C(OC)(C(F)(F)F)S(=O)(=O)O.
What is the InChIKey of 1,1,1-trifluoro-2,3-dimethoxy-3-oxopropane-2-sulfonic acid?
The InChIKey is KKTMMSNLZFIURJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7F3O6S/c1-13-3(9)4(14-2,5(6,7)8)15(10,11)12/h1-2H3,(H,10,11,12).
What are the key properties of 1,1,1-trifluoro-2,3-dimethoxy-3-oxopropane-2-sulfonic acid?
1,1,1-trifluoro-2,3-dimethoxy-3-oxopropane-2-sulfonic acid has a molecular weight of 252.17 g/mol, XLogP of -0.05, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-2,3-dimethoxy-3-oxopropane-2-sulfonic acid is sourced from PubChem (CID 118534734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).