6-(trifluoromethylsulfonyloxy)-3,3a,5,9b-tetrahydro-1H-isochromeno[3,4-c]pyrrole-2-carboxylic acid

C13H12F3NO6S — CID 87467375

IUPAC6-(trifluoromethylsulfonyloxy)-3,3a,5,9b-tetrahydro-1H-isochromeno[3,4-c]pyrrole-2-carboxylic acid
SMILESO=C(O)N1CC2OCc3c(OS(=O)(=O)C(F)(F)F)cccc3C2C1
InChIInChI=1S/C13H12F3NO6S/c14-13(15,16)24(20,21)23-10-3-1-2-7-8-4-17(12(18)19)5-11(8)22-6-9(7)10/h1-3,8,11H,4-6H2,(H,18,19)
InChIKeyJKLRZJLQGYRYFM-UHFFFAOYSA-N
MW367.30 g/mol
LogP1.89
Rot. Bonds2

About 6-(trifluoromethylsulfonyloxy)-3,3a,5,9b-tetrahydro-1H-isochromeno[3,4-c]pyrrole-2-carboxylic acid

6-(trifluoromethylsulfonyloxy)-3,3a,5,9b-tetrahydro-1H-isochromeno[3,4-c]pyrrole-2-carboxylic acid (PubChem CID 87467375) has the molecular formula C13H12F3NO6S and a molecular weight of 367.30 g/mol. Its IUPAC name is 6-(trifluoromethylsulfonyloxy)-3,3a,5,9b-tetrahydro-1H-isochromeno[3,4-c]pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name6-(trifluoromethylsulfonyloxy)-3,3a,5,9b-tetrahydro-1H-isochromeno[3,4-c]pyrrole-2-carboxylic acid
PubChem CID87467375
Molecular FormulaC13H12F3NO6S
Molecular Weight367.30 g/mol
Exact Mass367.03
IUPAC Name6-(trifluoromethylsulfonyloxy)-3,3a,5,9b-tetrahydro-1H-isochromeno[3,4-c]pyrrole-2-carboxylic acid
SMILESO=C(O)N1CC2OCc3c(OS(=O)(=O)C(F)(F)F)cccc3C2C1
InChIInChI=1S/C13H12F3NO6S/c14-13(15,16)24(20,21)23-10-3-1-2-7-8-4-17(12(18)19)5-11(8)22-6-9(7)10/h1-3,8,11H,4-6H2,(H,18,19)
InChIKeyJKLRZJLQGYRYFM-UHFFFAOYSA-N
XLogP1.89
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.30
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(trifluoromethylsulfonyloxy)-3,3a,5,9b-tetrahydro-1H-isochromeno[3,4-c]pyrrole-2-carboxylic acid?
The IUPAC name of 6-(trifluoromethylsulfonyloxy)-3,3a,5,9b-tetrahydro-1H-isochromeno[3,4-c]pyrrole-2-carboxylic acid (CID 87467375) is 6-(trifluoromethylsulfonyloxy)-3,3a,5,9b-tetrahydro-1H-isochromeno[3,4-c]pyrrole-2-carboxylic acid.
What is the SMILES notation for 6-(trifluoromethylsulfonyloxy)-3,3a,5,9b-tetrahydro-1H-isochromeno[3,4-c]pyrrole-2-carboxylic acid?
The canonical SMILES for 6-(trifluoromethylsulfonyloxy)-3,3a,5,9b-tetrahydro-1H-isochromeno[3,4-c]pyrrole-2-carboxylic acid is O=C(O)N1CC2OCc3c(OS(=O)(=O)C(F)(F)F)cccc3C2C1.
What is the InChIKey of 6-(trifluoromethylsulfonyloxy)-3,3a,5,9b-tetrahydro-1H-isochromeno[3,4-c]pyrrole-2-carboxylic acid?
The InChIKey is JKLRZJLQGYRYFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F3NO6S/c14-13(15,16)24(20,21)23-10-3-1-2-7-8-4-17(12(18)19)5-11(8)22-6-9(7)10/h1-3,8,11H,4-6H2,(H,18,19).
What are the key properties of 6-(trifluoromethylsulfonyloxy)-3,3a,5,9b-tetrahydro-1H-isochromeno[3,4-c]pyrrole-2-carboxylic acid?
6-(trifluoromethylsulfonyloxy)-3,3a,5,9b-tetrahydro-1H-isochromeno[3,4-c]pyrrole-2-carboxylic acid has a molecular weight of 367.30 g/mol, XLogP of 1.89, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(trifluoromethylsulfonyloxy)-3,3a,5,9b-tetrahydro-1H-isochromeno[3,4-c]pyrrole-2-carboxylic acid is sourced from PubChem (CID 87467375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).