(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-6-yl) trifluoromethanesulfonate

C11H12F3NO5S2 — CID 59158901

IUPAC(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-6-yl) trifluoromethanesulfonate
SMILESCS(=O)(=O)N1CCc2cc(OS(=O)(=O)C(F)(F)F)ccc2C1
InChIInChI=1S/C11H12F3NO5S2/c1-21(16,17)15-5-4-8-6-10(3-2-9(8)7-15)20-22(18,19)11(12,13)14/h2-3,6H,4-5,7H2,1H3
InChIKeyXCRHLNRZKAULPK-UHFFFAOYSA-N
MW359.35 g/mol
LogP1.23
Rot. Bonds3

About (2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-6-yl) trifluoromethanesulfonate

(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-6-yl) trifluoromethanesulfonate (PubChem CID 59158901) has the molecular formula C11H12F3NO5S2 and a molecular weight of 359.35 g/mol. Its IUPAC name is (2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-6-yl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-6-yl) trifluoromethanesulfonate
PubChem CID59158901
Molecular FormulaC11H12F3NO5S2
Molecular Weight359.35 g/mol
Exact Mass359.01
IUPAC Name(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-6-yl) trifluoromethanesulfonate
SMILESCS(=O)(=O)N1CCc2cc(OS(=O)(=O)C(F)(F)F)ccc2C1
InChIInChI=1S/C11H12F3NO5S2/c1-21(16,17)15-5-4-8-6-10(3-2-9(8)7-15)20-22(18,19)11(12,13)14/h2-3,6H,4-5,7H2,1H3
InChIKeyXCRHLNRZKAULPK-UHFFFAOYSA-N
XLogP1.23
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.35
LogP ≤ 51.23
H-Bond Donors ≤ 50
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 (2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-6-yl) trifluoromethanesulfonate?
The IUPAC name of (2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-6-yl) trifluoromethanesulfonate (CID 59158901) is (2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-6-yl) trifluoromethanesulfonate.
What is the SMILES notation for (2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-6-yl) trifluoromethanesulfonate?
The canonical SMILES for (2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-6-yl) trifluoromethanesulfonate is CS(=O)(=O)N1CCc2cc(OS(=O)(=O)C(F)(F)F)ccc2C1.
What is the InChIKey of (2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-6-yl) trifluoromethanesulfonate?
The InChIKey is XCRHLNRZKAULPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F3NO5S2/c1-21(16,17)15-5-4-8-6-10(3-2-9(8)7-15)20-22(18,19)11(12,13)14/h2-3,6H,4-5,7H2,1H3.
What are the key properties of (2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-6-yl) trifluoromethanesulfonate?
(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-6-yl) trifluoromethanesulfonate has a molecular weight of 359.35 g/mol, XLogP of 1.23, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-6-yl) trifluoromethanesulfonate is sourced from PubChem (CID 59158901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).