3,3,3-trifluoro-2-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-2-carbonyl)oxypropane-1-sulfonic acid

C12H13F3O7S — CID 129061998

IUPAC3,3,3-trifluoro-2-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-2-carbonyl)oxypropane-1-sulfonic acid
SMILESO=C1OC2C3CC(CC13)C2C(=O)OC(CS(=O)(=O)O)C(F)(F)F
InChIInChI=1S/C12H13F3O7S/c13-12(14,15)7(3-23(18,19)20)21-11(17)8-4-1-5-6(2-4)10(16)22-9(5)8/h4-9H,1-3H2,(H,18,19,20)
InChIKeyAZEQFGCLINUNCA-UHFFFAOYSA-N
MW358.29 g/mol
LogP0.55
Rot. Bonds4

About 3,3,3-trifluoro-2-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-2-carbonyl)oxypropane-1-sulfonic acid

3,3,3-trifluoro-2-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-2-carbonyl)oxypropane-1-sulfonic acid (PubChem CID 129061998) has the molecular formula C12H13F3O7S and a molecular weight of 358.29 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-2-carbonyl)oxypropane-1-sulfonic acid.

Molecular Properties

Compound Name3,3,3-trifluoro-2-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-2-carbonyl)oxypropane-1-sulfonic acid
PubChem CID129061998
Molecular FormulaC12H13F3O7S
Molecular Weight358.29 g/mol
Exact Mass358.03
IUPAC Name3,3,3-trifluoro-2-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-2-carbonyl)oxypropane-1-sulfonic acid
SMILESO=C1OC2C3CC(CC13)C2C(=O)OC(CS(=O)(=O)O)C(F)(F)F
InChIInChI=1S/C12H13F3O7S/c13-12(14,15)7(3-23(18,19)20)21-11(17)8-4-1-5-6(2-4)10(16)22-9(5)8/h4-9H,1-3H2,(H,18,19,20)
InChIKeyAZEQFGCLINUNCA-UHFFFAOYSA-N
XLogP0.55
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.29
LogP ≤ 50.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 3,3,3-trifluoro-2-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-2-carbonyl)oxypropane-1-sulfonic acid?
The IUPAC name of 3,3,3-trifluoro-2-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-2-carbonyl)oxypropane-1-sulfonic acid (CID 129061998) is 3,3,3-trifluoro-2-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-2-carbonyl)oxypropane-1-sulfonic acid.
What is the SMILES notation for 3,3,3-trifluoro-2-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-2-carbonyl)oxypropane-1-sulfonic acid?
The canonical SMILES for 3,3,3-trifluoro-2-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-2-carbonyl)oxypropane-1-sulfonic acid is O=C1OC2C3CC(CC13)C2C(=O)OC(CS(=O)(=O)O)C(F)(F)F.
What is the InChIKey of 3,3,3-trifluoro-2-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-2-carbonyl)oxypropane-1-sulfonic acid?
The InChIKey is AZEQFGCLINUNCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3O7S/c13-12(14,15)7(3-23(18,19)20)21-11(17)8-4-1-5-6(2-4)10(16)22-9(5)8/h4-9H,1-3H2,(H,18,19,20).
What are the key properties of 3,3,3-trifluoro-2-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-2-carbonyl)oxypropane-1-sulfonic acid?
3,3,3-trifluoro-2-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-2-carbonyl)oxypropane-1-sulfonic acid has a molecular weight of 358.29 g/mol, XLogP of 0.55, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-2-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-2-carbonyl)oxypropane-1-sulfonic acid is sourced from PubChem (CID 129061998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).