3,3,3-trifluoro-2-(3-oxo-2-oxatricyclo[3.2.1.11,4]nonane-6-carbonyl)oxypropane-1-sulfonic acid

C12H13F3O7S — CID 134267080

IUPAC3,3,3-trifluoro-2-(3-oxo-2-oxatricyclo[3.2.1.11,4]nonane-6-carbonyl)oxypropane-1-sulfonic acid
SMILESO=C(OC(CS(=O)(=O)O)C(F)(F)F)C1CC23CC(C(=O)O2)C1C3
InChIInChI=1S/C12H13F3O7S/c13-12(14,15)8(4-23(18,19)20)21-9(16)6-2-11-1-5(6)7(3-11)10(17)22-11/h5-8H,1-4H2,(H,18,19,20)
InChIKeyONJMWCPBFKNDNO-UHFFFAOYSA-N
MW358.29 g/mol
LogP0.69
Rot. Bonds4

About 3,3,3-trifluoro-2-(3-oxo-2-oxatricyclo[3.2.1.11,4]nonane-6-carbonyl)oxypropane-1-sulfonic acid

3,3,3-trifluoro-2-(3-oxo-2-oxatricyclo[3.2.1.11,4]nonane-6-carbonyl)oxypropane-1-sulfonic acid (PubChem CID 134267080) has the molecular formula C12H13F3O7S and a molecular weight of 358.29 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-(3-oxo-2-oxatricyclo[3.2.1.11,4]nonane-6-carbonyl)oxypropane-1-sulfonic acid.

Molecular Properties

Compound Name3,3,3-trifluoro-2-(3-oxo-2-oxatricyclo[3.2.1.11,4]nonane-6-carbonyl)oxypropane-1-sulfonic acid
PubChem CID134267080
Molecular FormulaC12H13F3O7S
Molecular Weight358.29 g/mol
Exact Mass358.03
IUPAC Name3,3,3-trifluoro-2-(3-oxo-2-oxatricyclo[3.2.1.11,4]nonane-6-carbonyl)oxypropane-1-sulfonic acid
SMILESO=C(OC(CS(=O)(=O)O)C(F)(F)F)C1CC23CC(C(=O)O2)C1C3
InChIInChI=1S/C12H13F3O7S/c13-12(14,15)8(4-23(18,19)20)21-9(16)6-2-11-1-5(6)7(3-11)10(17)22-11/h5-8H,1-4H2,(H,18,19,20)
InChIKeyONJMWCPBFKNDNO-UHFFFAOYSA-N
XLogP0.69
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 ≤ 50.69
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-(3-oxo-2-oxatricyclo[3.2.1.11,4]nonane-6-carbonyl)oxypropane-1-sulfonic acid?
The IUPAC name of 3,3,3-trifluoro-2-(3-oxo-2-oxatricyclo[3.2.1.11,4]nonane-6-carbonyl)oxypropane-1-sulfonic acid (CID 134267080) is 3,3,3-trifluoro-2-(3-oxo-2-oxatricyclo[3.2.1.11,4]nonane-6-carbonyl)oxypropane-1-sulfonic acid.
What is the SMILES notation for 3,3,3-trifluoro-2-(3-oxo-2-oxatricyclo[3.2.1.11,4]nonane-6-carbonyl)oxypropane-1-sulfonic acid?
The canonical SMILES for 3,3,3-trifluoro-2-(3-oxo-2-oxatricyclo[3.2.1.11,4]nonane-6-carbonyl)oxypropane-1-sulfonic acid is O=C(OC(CS(=O)(=O)O)C(F)(F)F)C1CC23CC(C(=O)O2)C1C3.
What is the InChIKey of 3,3,3-trifluoro-2-(3-oxo-2-oxatricyclo[3.2.1.11,4]nonane-6-carbonyl)oxypropane-1-sulfonic acid?
The InChIKey is ONJMWCPBFKNDNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3O7S/c13-12(14,15)8(4-23(18,19)20)21-9(16)6-2-11-1-5(6)7(3-11)10(17)22-11/h5-8H,1-4H2,(H,18,19,20).
What are the key properties of 3,3,3-trifluoro-2-(3-oxo-2-oxatricyclo[3.2.1.11,4]nonane-6-carbonyl)oxypropane-1-sulfonic acid?
3,3,3-trifluoro-2-(3-oxo-2-oxatricyclo[3.2.1.11,4]nonane-6-carbonyl)oxypropane-1-sulfonic acid has a molecular weight of 358.29 g/mol, XLogP of 0.69, 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-(3-oxo-2-oxatricyclo[3.2.1.11,4]nonane-6-carbonyl)oxypropane-1-sulfonic acid is sourced from PubChem (CID 134267080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).