methyl 2-benzyl-6-chloro-1-oxo-4-(trifluoromethylsulfonyloxy)isoquinoline-3-carboxylate

C19H13ClF3NO6S — CID 86599557

IUPACmethyl 2-benzyl-6-chloro-1-oxo-4-(trifluoromethylsulfonyloxy)isoquinoline-3-carboxylate
SMILESCOC(=O)c1c(OS(=O)(=O)C(F)(F)F)c2cc(Cl)ccc2c(=O)n1Cc1ccccc1
InChIInChI=1S/C19H13ClF3NO6S/c1-29-18(26)15-16(30-31(27,28)19(21,22)23)14-9-12(20)7-8-13(14)17(25)24(15)10-11-5-3-2-4-6-11/h2-9H,10H2,1H3
InChIKeySAPBUESGEIOEEX-UHFFFAOYSA-N
MW475.83 g/mol
LogP3.72
Rot. Bonds5

About methyl 2-benzyl-6-chloro-1-oxo-4-(trifluoromethylsulfonyloxy)isoquinoline-3-carboxylate

methyl 2-benzyl-6-chloro-1-oxo-4-(trifluoromethylsulfonyloxy)isoquinoline-3-carboxylate (PubChem CID 86599557) has the molecular formula C19H13ClF3NO6S and a molecular weight of 475.83 g/mol. Its IUPAC name is methyl 2-benzyl-6-chloro-1-oxo-4-(trifluoromethylsulfonyloxy)isoquinoline-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-benzyl-6-chloro-1-oxo-4-(trifluoromethylsulfonyloxy)isoquinoline-3-carboxylate
PubChem CID86599557
Molecular FormulaC19H13ClF3NO6S
Molecular Weight475.83 g/mol
Exact Mass475.01
IUPAC Namemethyl 2-benzyl-6-chloro-1-oxo-4-(trifluoromethylsulfonyloxy)isoquinoline-3-carboxylate
SMILESCOC(=O)c1c(OS(=O)(=O)C(F)(F)F)c2cc(Cl)ccc2c(=O)n1Cc1ccccc1
InChIInChI=1S/C19H13ClF3NO6S/c1-29-18(26)15-16(30-31(27,28)19(21,22)23)14-9-12(20)7-8-13(14)17(25)24(15)10-11-5-3-2-4-6-11/h2-9H,10H2,1H3
InChIKeySAPBUESGEIOEEX-UHFFFAOYSA-N
XLogP3.72
TPSA91.67 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.83
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 methyl 2-benzyl-6-chloro-1-oxo-4-(trifluoromethylsulfonyloxy)isoquinoline-3-carboxylate?
The IUPAC name of methyl 2-benzyl-6-chloro-1-oxo-4-(trifluoromethylsulfonyloxy)isoquinoline-3-carboxylate (CID 86599557) is methyl 2-benzyl-6-chloro-1-oxo-4-(trifluoromethylsulfonyloxy)isoquinoline-3-carboxylate.
What is the SMILES notation for methyl 2-benzyl-6-chloro-1-oxo-4-(trifluoromethylsulfonyloxy)isoquinoline-3-carboxylate?
The canonical SMILES for methyl 2-benzyl-6-chloro-1-oxo-4-(trifluoromethylsulfonyloxy)isoquinoline-3-carboxylate is COC(=O)c1c(OS(=O)(=O)C(F)(F)F)c2cc(Cl)ccc2c(=O)n1Cc1ccccc1.
What is the InChIKey of methyl 2-benzyl-6-chloro-1-oxo-4-(trifluoromethylsulfonyloxy)isoquinoline-3-carboxylate?
The InChIKey is SAPBUESGEIOEEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13ClF3NO6S/c1-29-18(26)15-16(30-31(27,28)19(21,22)23)14-9-12(20)7-8-13(14)17(25)24(15)10-11-5-3-2-4-6-11/h2-9H,10H2,1H3.
What are the key properties of methyl 2-benzyl-6-chloro-1-oxo-4-(trifluoromethylsulfonyloxy)isoquinoline-3-carboxylate?
methyl 2-benzyl-6-chloro-1-oxo-4-(trifluoromethylsulfonyloxy)isoquinoline-3-carboxylate has a molecular weight of 475.83 g/mol, XLogP of 3.72, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-benzyl-6-chloro-1-oxo-4-(trifluoromethylsulfonyloxy)isoquinoline-3-carboxylate is sourced from PubChem (CID 86599557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).