methyl 6-chloro-2-[(4-methylsulfonylphenyl)methyl]-1-oxo-4-(trifluoromethylsulfonyloxy)isoquinoline-3-carboxylate

C20H15ClF3NO8S2 — CID 86599564

IUPACmethyl 6-chloro-2-[(4-methylsulfonylphenyl)methyl]-1-oxo-4-(trifluoromethylsulfonyloxy)isoquinoline-3-carboxylate
SMILESCOC(=O)c1c(OS(=O)(=O)C(F)(F)F)c2cc(Cl)ccc2c(=O)n1Cc1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C20H15ClF3NO8S2/c1-32-19(27)16-17(33-35(30,31)20(22,23)24)15-9-12(21)5-8-14(15)18(26)25(16)10-11-3-6-13(7-4-11)34(2,28)29/h3-9H,10H2,1-2H3
InChIKeyJIULVWOZXVZMEL-UHFFFAOYSA-N
MW553.92 g/mol
LogP3.12
Rot. Bonds6

About methyl 6-chloro-2-[(4-methylsulfonylphenyl)methyl]-1-oxo-4-(trifluoromethylsulfonyloxy)isoquinoline-3-carboxylate

methyl 6-chloro-2-[(4-methylsulfonylphenyl)methyl]-1-oxo-4-(trifluoromethylsulfonyloxy)isoquinoline-3-carboxylate (PubChem CID 86599564) has the molecular formula C20H15ClF3NO8S2 and a molecular weight of 553.92 g/mol. Its IUPAC name is methyl 6-chloro-2-[(4-methylsulfonylphenyl)methyl]-1-oxo-4-(trifluoromethylsulfonyloxy)isoquinoline-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-chloro-2-[(4-methylsulfonylphenyl)methyl]-1-oxo-4-(trifluoromethylsulfonyloxy)isoquinoline-3-carboxylate
PubChem CID86599564
Molecular FormulaC20H15ClF3NO8S2
Molecular Weight553.92 g/mol
Exact Mass552.99
IUPAC Namemethyl 6-chloro-2-[(4-methylsulfonylphenyl)methyl]-1-oxo-4-(trifluoromethylsulfonyloxy)isoquinoline-3-carboxylate
SMILESCOC(=O)c1c(OS(=O)(=O)C(F)(F)F)c2cc(Cl)ccc2c(=O)n1Cc1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C20H15ClF3NO8S2/c1-32-19(27)16-17(33-35(30,31)20(22,23)24)15-9-12(21)5-8-14(15)18(26)25(16)10-11-3-6-13(7-4-11)34(2,28)29/h3-9H,10H2,1-2H3
InChIKeyJIULVWOZXVZMEL-UHFFFAOYSA-N
XLogP3.12
TPSA125.81 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.92
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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 6-chloro-2-[(4-methylsulfonylphenyl)methyl]-1-oxo-4-(trifluoromethylsulfonyloxy)isoquinoline-3-carboxylate?
The IUPAC name of methyl 6-chloro-2-[(4-methylsulfonylphenyl)methyl]-1-oxo-4-(trifluoromethylsulfonyloxy)isoquinoline-3-carboxylate (CID 86599564) is methyl 6-chloro-2-[(4-methylsulfonylphenyl)methyl]-1-oxo-4-(trifluoromethylsulfonyloxy)isoquinoline-3-carboxylate.
What is the SMILES notation for methyl 6-chloro-2-[(4-methylsulfonylphenyl)methyl]-1-oxo-4-(trifluoromethylsulfonyloxy)isoquinoline-3-carboxylate?
The canonical SMILES for methyl 6-chloro-2-[(4-methylsulfonylphenyl)methyl]-1-oxo-4-(trifluoromethylsulfonyloxy)isoquinoline-3-carboxylate is COC(=O)c1c(OS(=O)(=O)C(F)(F)F)c2cc(Cl)ccc2c(=O)n1Cc1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of methyl 6-chloro-2-[(4-methylsulfonylphenyl)methyl]-1-oxo-4-(trifluoromethylsulfonyloxy)isoquinoline-3-carboxylate?
The InChIKey is JIULVWOZXVZMEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15ClF3NO8S2/c1-32-19(27)16-17(33-35(30,31)20(22,23)24)15-9-12(21)5-8-14(15)18(26)25(16)10-11-3-6-13(7-4-11)34(2,28)29/h3-9H,10H2,1-2H3.
What are the key properties of methyl 6-chloro-2-[(4-methylsulfonylphenyl)methyl]-1-oxo-4-(trifluoromethylsulfonyloxy)isoquinoline-3-carboxylate?
methyl 6-chloro-2-[(4-methylsulfonylphenyl)methyl]-1-oxo-4-(trifluoromethylsulfonyloxy)isoquinoline-3-carboxylate has a molecular weight of 553.92 g/mol, XLogP of 3.12, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-chloro-2-[(4-methylsulfonylphenyl)methyl]-1-oxo-4-(trifluoromethylsulfonyloxy)isoquinoline-3-carboxylate is sourced from PubChem (CID 86599564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).