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

C13H12F3NO6S — CID 158841095

IUPAC1-(trifluoromethylsulfonyloxy)-3,3a,5,9b-tetrahydro-1H-isochromeno[3,4-c]pyrrole-2-carboxylic acid
SMILESO=C(O)N1CC2OCc3ccccc3C2C1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C13H12F3NO6S/c14-13(15,16)24(20,21)23-11-10-8-4-2-1-3-7(8)6-22-9(10)5-17(11)12(18)19/h1-4,9-11H,5-6H2,(H,18,19)
InChIKeyIYGHCDQZLJYLBF-UHFFFAOYSA-N
MW367.30 g/mol
LogP1.85
Rot. Bonds2

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

1-(trifluoromethylsulfonyloxy)-3,3a,5,9b-tetrahydro-1H-isochromeno[3,4-c]pyrrole-2-carboxylic acid (PubChem CID 158841095) has the molecular formula C13H12F3NO6S and a molecular weight of 367.30 g/mol. Its IUPAC name is 1-(trifluoromethylsulfonyloxy)-3,3a,5,9b-tetrahydro-1H-isochromeno[3,4-c]pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name1-(trifluoromethylsulfonyloxy)-3,3a,5,9b-tetrahydro-1H-isochromeno[3,4-c]pyrrole-2-carboxylic acid
PubChem CID158841095
Molecular FormulaC13H12F3NO6S
Molecular Weight367.30 g/mol
Exact Mass367.03
IUPAC Name1-(trifluoromethylsulfonyloxy)-3,3a,5,9b-tetrahydro-1H-isochromeno[3,4-c]pyrrole-2-carboxylic acid
SMILESO=C(O)N1CC2OCc3ccccc3C2C1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C13H12F3NO6S/c14-13(15,16)24(20,21)23-11-10-8-4-2-1-3-7(8)6-22-9(10)5-17(11)12(18)19/h1-4,9-11H,5-6H2,(H,18,19)
InChIKeyIYGHCDQZLJYLBF-UHFFFAOYSA-N
XLogP1.85
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 ≤ 51.85
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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Related Compounds

3,4-dihydro-1H-isochromen-4-yl trifluoromethanesulfonate
CID 107149907
7-(trifluoromethylsulfonyloxy)-3,3a,5,9b-tetrahydro-1H-isochromeno[3,4-c]pyrrole-2-carboxylic acid
CID 87552840
5-(trifluoromethylsulfonyloxy)-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate
CID 154461651
3,4-dihydro-2H-chromen-2-yl trifluoromethanesulfonate
CID 19028100
benzyl 3-(trifluoromethylsulfonyloxy)azetidine-1-carboxylate
CID 131847470
[(3S,4S)-1-(4-phenylphenyl)-4-(trifluoromethylsulfonyloxy)pyrrolidin-3-yl] trifluoromethanesulfonate
CID 11562655
(3R,4R)-3,4-diphenyl-3,4-dihydro-1H-isochromene
CID 11119699
N-methyl-1,3-dihydro-2-benzofuran-1-amine
CID 141076317
1-chloro-1,3-dihydroisoindole-2-carboxylic acid
CID 68724878
4-(1,3-dihydro-2-benzofuran-1-yl)aniline
CID 70600489
[4-azido-6-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxan-3-yl] trifluoromethanesulfonate
CID 170451577
tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene-2-carboxylic acid
CID 12515647

Frequently Asked Questions

What is the IUPAC name of 1-(trifluoromethylsulfonyloxy)-3,3a,5,9b-tetrahydro-1H-isochromeno[3,4-c]pyrrole-2-carboxylic acid?
The IUPAC name of 1-(trifluoromethylsulfonyloxy)-3,3a,5,9b-tetrahydro-1H-isochromeno[3,4-c]pyrrole-2-carboxylic acid (CID 158841095) is 1-(trifluoromethylsulfonyloxy)-3,3a,5,9b-tetrahydro-1H-isochromeno[3,4-c]pyrrole-2-carboxylic acid.
What is the SMILES notation for 1-(trifluoromethylsulfonyloxy)-3,3a,5,9b-tetrahydro-1H-isochromeno[3,4-c]pyrrole-2-carboxylic acid?
The canonical SMILES for 1-(trifluoromethylsulfonyloxy)-3,3a,5,9b-tetrahydro-1H-isochromeno[3,4-c]pyrrole-2-carboxylic acid is O=C(O)N1CC2OCc3ccccc3C2C1OS(=O)(=O)C(F)(F)F.
What is the InChIKey of 1-(trifluoromethylsulfonyloxy)-3,3a,5,9b-tetrahydro-1H-isochromeno[3,4-c]pyrrole-2-carboxylic acid?
The InChIKey is IYGHCDQZLJYLBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F3NO6S/c14-13(15,16)24(20,21)23-11-10-8-4-2-1-3-7(8)6-22-9(10)5-17(11)12(18)19/h1-4,9-11H,5-6H2,(H,18,19).
What are the key properties of 1-(trifluoromethylsulfonyloxy)-3,3a,5,9b-tetrahydro-1H-isochromeno[3,4-c]pyrrole-2-carboxylic acid?
1-(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 1.85, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(trifluoromethylsulfonyloxy)-3,3a,5,9b-tetrahydro-1H-isochromeno[3,4-c]pyrrole-2-carboxylic acid is sourced from PubChem (CID 158841095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).