3-[6-(trifluoromethylsulfonyloxy)-3,4-dihydro-1H-isoquinolin-2-yl]propanoic acid

C13H14F3NO5S — CID 123183127

IUPAC3-[6-(trifluoromethylsulfonyloxy)-3,4-dihydro-1H-isoquinolin-2-yl]propanoic acid
SMILESO=C(O)CCN1CCc2cc(OS(=O)(=O)C(F)(F)F)ccc2C1
InChIInChI=1S/C13H14F3NO5S/c14-13(15,16)23(20,21)22-11-2-1-10-8-17(6-4-12(18)19)5-3-9(10)7-11/h1-2,7H,3-6,8H2,(H,18,19)
InChIKeyYPTWJFWQGUWSRM-UHFFFAOYSA-N
MW353.32 g/mol
LogP1.75
Rot. Bonds5

About 3-[6-(trifluoromethylsulfonyloxy)-3,4-dihydro-1H-isoquinolin-2-yl]propanoic acid

3-[6-(trifluoromethylsulfonyloxy)-3,4-dihydro-1H-isoquinolin-2-yl]propanoic acid (PubChem CID 123183127) has the molecular formula C13H14F3NO5S and a molecular weight of 353.32 g/mol. Its IUPAC name is 3-[6-(trifluoromethylsulfonyloxy)-3,4-dihydro-1H-isoquinolin-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[6-(trifluoromethylsulfonyloxy)-3,4-dihydro-1H-isoquinolin-2-yl]propanoic acid
PubChem CID123183127
Molecular FormulaC13H14F3NO5S
Molecular Weight353.32 g/mol
Exact Mass353.05
IUPAC Name3-[6-(trifluoromethylsulfonyloxy)-3,4-dihydro-1H-isoquinolin-2-yl]propanoic acid
SMILESO=C(O)CCN1CCc2cc(OS(=O)(=O)C(F)(F)F)ccc2C1
InChIInChI=1S/C13H14F3NO5S/c14-13(15,16)23(20,21)22-11-2-1-10-8-17(6-4-12(18)19)5-3-9(10)7-11/h1-2,7H,3-6,8H2,(H,18,19)
InChIKeyYPTWJFWQGUWSRM-UHFFFAOYSA-N
XLogP1.75
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.32
LogP ≤ 51.75
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 3-[6-(trifluoromethylsulfonyloxy)-3,4-dihydro-1H-isoquinolin-2-yl]propanoic acid?
The IUPAC name of 3-[6-(trifluoromethylsulfonyloxy)-3,4-dihydro-1H-isoquinolin-2-yl]propanoic acid (CID 123183127) is 3-[6-(trifluoromethylsulfonyloxy)-3,4-dihydro-1H-isoquinolin-2-yl]propanoic acid.
What is the SMILES notation for 3-[6-(trifluoromethylsulfonyloxy)-3,4-dihydro-1H-isoquinolin-2-yl]propanoic acid?
The canonical SMILES for 3-[6-(trifluoromethylsulfonyloxy)-3,4-dihydro-1H-isoquinolin-2-yl]propanoic acid is O=C(O)CCN1CCc2cc(OS(=O)(=O)C(F)(F)F)ccc2C1.
What is the InChIKey of 3-[6-(trifluoromethylsulfonyloxy)-3,4-dihydro-1H-isoquinolin-2-yl]propanoic acid?
The InChIKey is YPTWJFWQGUWSRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3NO5S/c14-13(15,16)23(20,21)22-11-2-1-10-8-17(6-4-12(18)19)5-3-9(10)7-11/h1-2,7H,3-6,8H2,(H,18,19).
What are the key properties of 3-[6-(trifluoromethylsulfonyloxy)-3,4-dihydro-1H-isoquinolin-2-yl]propanoic acid?
3-[6-(trifluoromethylsulfonyloxy)-3,4-dihydro-1H-isoquinolin-2-yl]propanoic acid has a molecular weight of 353.32 g/mol, XLogP of 1.75, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-(trifluoromethylsulfonyloxy)-3,4-dihydro-1H-isoquinolin-2-yl]propanoic acid is sourced from PubChem (CID 123183127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).