1-(trifluoromethylsulfonyloxy)-3,4-dihydro-1H-isoquinoline-2-carboxylic acid

C11H10F3NO5S — CID 23080056

IUPAC1-(trifluoromethylsulfonyloxy)-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
SMILESO=C(O)N1CCc2ccccc2C1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C11H10F3NO5S/c12-11(13,14)21(18,19)20-9-8-4-2-1-3-7(8)5-6-15(9)10(16)17/h1-4,9H,5-6H2,(H,16,17)
InChIKeyDRMFADMBDCQJJO-UHFFFAOYSA-N
MW325.26 g/mol
LogP2.09
Rot. Bonds2

About 1-(trifluoromethylsulfonyloxy)-3,4-dihydro-1H-isoquinoline-2-carboxylic acid

1-(trifluoromethylsulfonyloxy)-3,4-dihydro-1H-isoquinoline-2-carboxylic acid (PubChem CID 23080056) has the molecular formula C11H10F3NO5S and a molecular weight of 325.26 g/mol. Its IUPAC name is 1-(trifluoromethylsulfonyloxy)-3,4-dihydro-1H-isoquinoline-2-carboxylic acid.

Molecular Properties

Compound Name1-(trifluoromethylsulfonyloxy)-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
PubChem CID23080056
Molecular FormulaC11H10F3NO5S
Molecular Weight325.26 g/mol
Exact Mass325.02
IUPAC Name1-(trifluoromethylsulfonyloxy)-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
SMILESO=C(O)N1CCc2ccccc2C1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C11H10F3NO5S/c12-11(13,14)21(18,19)20-9-8-4-2-1-3-7(8)5-6-15(9)10(16)17/h1-4,9H,5-6H2,(H,16,17)
InChIKeyDRMFADMBDCQJJO-UHFFFAOYSA-N
XLogP2.09
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.26
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 1-(trifluoromethylsulfonyloxy)-3,4-dihydro-1H-isoquinoline-2-carboxylic acid?
The IUPAC name of 1-(trifluoromethylsulfonyloxy)-3,4-dihydro-1H-isoquinoline-2-carboxylic acid (CID 23080056) is 1-(trifluoromethylsulfonyloxy)-3,4-dihydro-1H-isoquinoline-2-carboxylic acid.
What is the SMILES notation for 1-(trifluoromethylsulfonyloxy)-3,4-dihydro-1H-isoquinoline-2-carboxylic acid?
The canonical SMILES for 1-(trifluoromethylsulfonyloxy)-3,4-dihydro-1H-isoquinoline-2-carboxylic acid is O=C(O)N1CCc2ccccc2C1OS(=O)(=O)C(F)(F)F.
What is the InChIKey of 1-(trifluoromethylsulfonyloxy)-3,4-dihydro-1H-isoquinoline-2-carboxylic acid?
The InChIKey is DRMFADMBDCQJJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F3NO5S/c12-11(13,14)21(18,19)20-9-8-4-2-1-3-7(8)5-6-15(9)10(16)17/h1-4,9H,5-6H2,(H,16,17).
What are the key properties of 1-(trifluoromethylsulfonyloxy)-3,4-dihydro-1H-isoquinoline-2-carboxylic acid?
1-(trifluoromethylsulfonyloxy)-3,4-dihydro-1H-isoquinoline-2-carboxylic acid has a molecular weight of 325.26 g/mol, XLogP of 2.09, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(trifluoromethylsulfonyloxy)-3,4-dihydro-1H-isoquinoline-2-carboxylic acid is sourced from PubChem (CID 23080056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).