2-benzyl-6-chloro-1-oxo-4-(trifluoromethylsulfonyloxy)isoquinoline-3-carboxylic acid

C18H11ClF3NO6S — CID 23060736

IUPAC2-benzyl-6-chloro-1-oxo-4-(trifluoromethylsulfonyloxy)isoquinoline-3-carboxylic acid
SMILESO=C(O)c1c(OS(=O)(=O)C(F)(F)F)c2cc(Cl)ccc2c(=O)n1Cc1ccccc1
InChIInChI=1S/C18H11ClF3NO6S/c19-11-6-7-12-13(8-11)15(29-30(27,28)18(20,21)22)14(17(25)26)23(16(12)24)9-10-4-2-1-3-5-10/h1-8H,9H2,(H,25,26)
InChIKeyXJGALSKMFNUUIE-UHFFFAOYSA-N
MW461.80 g/mol
LogP3.63
Rot. Bonds5

About 2-benzyl-6-chloro-1-oxo-4-(trifluoromethylsulfonyloxy)isoquinoline-3-carboxylic acid

2-benzyl-6-chloro-1-oxo-4-(trifluoromethylsulfonyloxy)isoquinoline-3-carboxylic acid (PubChem CID 23060736) has the molecular formula C18H11ClF3NO6S and a molecular weight of 461.80 g/mol. Its IUPAC name is 2-benzyl-6-chloro-1-oxo-4-(trifluoromethylsulfonyloxy)isoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name2-benzyl-6-chloro-1-oxo-4-(trifluoromethylsulfonyloxy)isoquinoline-3-carboxylic acid
PubChem CID23060736
Molecular FormulaC18H11ClF3NO6S
Molecular Weight461.80 g/mol
Exact Mass460.99
IUPAC Name2-benzyl-6-chloro-1-oxo-4-(trifluoromethylsulfonyloxy)isoquinoline-3-carboxylic acid
SMILESO=C(O)c1c(OS(=O)(=O)C(F)(F)F)c2cc(Cl)ccc2c(=O)n1Cc1ccccc1
InChIInChI=1S/C18H11ClF3NO6S/c19-11-6-7-12-13(8-11)15(29-30(27,28)18(20,21)22)14(17(25)26)23(16(12)24)9-10-4-2-1-3-5-10/h1-8H,9H2,(H,25,26)
InChIKeyXJGALSKMFNUUIE-UHFFFAOYSA-N
XLogP3.63
TPSA102.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.80
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-benzyl-6-chloro-1-oxo-4-(trifluoromethylsulfonyloxy)isoquinoline-3-carboxylic acid?
The IUPAC name of 2-benzyl-6-chloro-1-oxo-4-(trifluoromethylsulfonyloxy)isoquinoline-3-carboxylic acid (CID 23060736) is 2-benzyl-6-chloro-1-oxo-4-(trifluoromethylsulfonyloxy)isoquinoline-3-carboxylic acid.
What is the SMILES notation for 2-benzyl-6-chloro-1-oxo-4-(trifluoromethylsulfonyloxy)isoquinoline-3-carboxylic acid?
The canonical SMILES for 2-benzyl-6-chloro-1-oxo-4-(trifluoromethylsulfonyloxy)isoquinoline-3-carboxylic acid is O=C(O)c1c(OS(=O)(=O)C(F)(F)F)c2cc(Cl)ccc2c(=O)n1Cc1ccccc1.
What is the InChIKey of 2-benzyl-6-chloro-1-oxo-4-(trifluoromethylsulfonyloxy)isoquinoline-3-carboxylic acid?
The InChIKey is XJGALSKMFNUUIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11ClF3NO6S/c19-11-6-7-12-13(8-11)15(29-30(27,28)18(20,21)22)14(17(25)26)23(16(12)24)9-10-4-2-1-3-5-10/h1-8H,9H2,(H,25,26).
What are the key properties of 2-benzyl-6-chloro-1-oxo-4-(trifluoromethylsulfonyloxy)isoquinoline-3-carboxylic acid?
2-benzyl-6-chloro-1-oxo-4-(trifluoromethylsulfonyloxy)isoquinoline-3-carboxylic acid has a molecular weight of 461.80 g/mol, XLogP of 3.63, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-6-chloro-1-oxo-4-(trifluoromethylsulfonyloxy)isoquinoline-3-carboxylic acid is sourced from PubChem (CID 23060736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).