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

C19H13ClF3NO8S2 — CID 23060635

IUPAC6-chloro-2-[(4-methylsulfonylphenyl)methyl]-1-oxo-4-(trifluoromethylsulfonyloxy)isoquinoline-3-carboxylic acid
SMILESCS(=O)(=O)c1ccc(Cn2c(C(=O)O)c(OS(=O)(=O)C(F)(F)F)c3cc(Cl)ccc3c2=O)cc1
InChIInChI=1S/C19H13ClF3NO8S2/c1-33(28,29)12-5-2-10(3-6-12)9-24-15(18(26)27)16(32-34(30,31)19(21,22)23)14-8-11(20)4-7-13(14)17(24)25/h2-8H,9H2,1H3,(H,26,27)
InChIKeyIZTNSTOBJRVDAL-UHFFFAOYSA-N
MW539.89 g/mol
LogP3.03
Rot. Bonds6

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

6-chloro-2-[(4-methylsulfonylphenyl)methyl]-1-oxo-4-(trifluoromethylsulfonyloxy)isoquinoline-3-carboxylic acid (PubChem CID 23060635) has the molecular formula C19H13ClF3NO8S2 and a molecular weight of 539.89 g/mol. Its IUPAC name is 6-chloro-2-[(4-methylsulfonylphenyl)methyl]-1-oxo-4-(trifluoromethylsulfonyloxy)isoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name6-chloro-2-[(4-methylsulfonylphenyl)methyl]-1-oxo-4-(trifluoromethylsulfonyloxy)isoquinoline-3-carboxylic acid
PubChem CID23060635
Molecular FormulaC19H13ClF3NO8S2
Molecular Weight539.89 g/mol
Exact Mass538.97
IUPAC Name6-chloro-2-[(4-methylsulfonylphenyl)methyl]-1-oxo-4-(trifluoromethylsulfonyloxy)isoquinoline-3-carboxylic acid
SMILESCS(=O)(=O)c1ccc(Cn2c(C(=O)O)c(OS(=O)(=O)C(F)(F)F)c3cc(Cl)ccc3c2=O)cc1
InChIInChI=1S/C19H13ClF3NO8S2/c1-33(28,29)12-5-2-10(3-6-12)9-24-15(18(26)27)16(32-34(30,31)19(21,22)23)14-8-11(20)4-7-13(14)17(24)25/h2-8H,9H2,1H3,(H,26,27)
InChIKeyIZTNSTOBJRVDAL-UHFFFAOYSA-N
XLogP3.03
TPSA136.81 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.89
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

Methyl 6-chloro-4-[4-(hydroxymethyl)phenyl]-2-[(4-methylsulfonylphenyl)methyl]-1-oxoisoquinoline-3-carboxylate
CID 44451763
Methyl 6-chloro-4-[3-(hydroxymethyl)phenyl]-2-[(4-methylsulfonylphenyl)methyl]-1-oxoisoquinoline-3-carboxylate
CID 44451764
2-Benzyl-6-chloro-1-oxo-4-trifluoromethanesulfonyloxy-1,2-dihydroisoquinoline-3-carboxylic acid methyl ester
CID 86599557
6-Chloro-2-(4-methoxycarbonylbenzyl)-1-oxo-4-trifluoromethanesulfonyloxy-1,2-dihydroisoquinoline-3-carboxylic acid methyl ester
CID 86599562
6-Chloro-2-(4-methanesulfonylbenzyl)-1-oxo-4-trifluoromethanesulfonyloxy-1,2-dihydroisoquinoline-3-carboxylic acid methyl ester
CID 86599564
6,7-Dichloro-2-(2,2-dimethylpropyl)-1-oxo-4-(trifluoromethylsulfonyloxy)isoquinoline-3-carboxylic acid
CID 87857803
6-Chloro-2-methyl-1-oxo-4-(trifluoromethylsulfonyloxy)isoquinoline-3-carboxylic acid
CID 140127883
7-Chloro-2-methyl-1-oxo-4-(trifluoromethylsulfonyloxy)isoquinoline-3-carboxylic acid
CID 141056476
6-Chloro-2-[(4-methoxycarbonylphenyl)methyl]-1-oxo-4-(trifluoromethylsulfonyloxy)isoquinoline-3-carboxylic acid
CID 23060660
2-Benzyl-6-chloro-1-oxo-4-(trifluoromethylsulfonyloxy)isoquinoline-3-carboxylic acid
CID 23060736
6-Chloro-2-(4-methanesulfonylbenzyl)-1-oxo-4-phenyl-1,2-dihydroisoquinoline-3-carboxylic acid
CID 23060778
6-chloro-4-hydroxy-2-(4-methanesulfonylbenzyl)-1-oxo-1,2-dihydroisoquinoline-3-carboxylic Acid Methyl Ester
CID 69155595

Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-[(4-methylsulfonylphenyl)methyl]-1-oxo-4-(trifluoromethylsulfonyloxy)isoquinoline-3-carboxylic acid?
The IUPAC name of 6-chloro-2-[(4-methylsulfonylphenyl)methyl]-1-oxo-4-(trifluoromethylsulfonyloxy)isoquinoline-3-carboxylic acid (CID 23060635) is 6-chloro-2-[(4-methylsulfonylphenyl)methyl]-1-oxo-4-(trifluoromethylsulfonyloxy)isoquinoline-3-carboxylic acid.
What is the SMILES notation for 6-chloro-2-[(4-methylsulfonylphenyl)methyl]-1-oxo-4-(trifluoromethylsulfonyloxy)isoquinoline-3-carboxylic acid?
The canonical SMILES for 6-chloro-2-[(4-methylsulfonylphenyl)methyl]-1-oxo-4-(trifluoromethylsulfonyloxy)isoquinoline-3-carboxylic acid is CS(=O)(=O)c1ccc(Cn2c(C(=O)O)c(OS(=O)(=O)C(F)(F)F)c3cc(Cl)ccc3c2=O)cc1.
What is the InChIKey of 6-chloro-2-[(4-methylsulfonylphenyl)methyl]-1-oxo-4-(trifluoromethylsulfonyloxy)isoquinoline-3-carboxylic acid?
The InChIKey is IZTNSTOBJRVDAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13ClF3NO8S2/c1-33(28,29)12-5-2-10(3-6-12)9-24-15(18(26)27)16(32-34(30,31)19(21,22)23)14-8-11(20)4-7-13(14)17(24)25/h2-8H,9H2,1H3,(H,26,27).
What are the key properties of 6-chloro-2-[(4-methylsulfonylphenyl)methyl]-1-oxo-4-(trifluoromethylsulfonyloxy)isoquinoline-3-carboxylic acid?
6-chloro-2-[(4-methylsulfonylphenyl)methyl]-1-oxo-4-(trifluoromethylsulfonyloxy)isoquinoline-3-carboxylic acid has a molecular weight of 539.89 g/mol, XLogP of 3.03, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-[(4-methylsulfonylphenyl)methyl]-1-oxo-4-(trifluoromethylsulfonyloxy)isoquinoline-3-carboxylic acid is sourced from PubChem (CID 23060635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).