7-chloro-2-methyl-1-oxo-4-(trifluoromethylsulfonyloxy)isoquinoline-3-carboxylic acid

C12H7ClF3NO6S — CID 141056476

IUPAC7-chloro-2-methyl-1-oxo-4-(trifluoromethylsulfonyloxy)isoquinoline-3-carboxylic acid
SMILESCn1c(C(=O)O)c(OS(=O)(=O)C(F)(F)F)c2ccc(Cl)cc2c1=O
InChIInChI=1S/C12H7ClF3NO6S/c1-17-8(11(19)20)9(23-24(21,22)12(14,15)16)6-3-2-5(13)4-7(6)10(17)18/h2-4H,1H3,(H,19,20)
InChIKeyVCBBMHLNJMVIRD-UHFFFAOYSA-N
MW385.70 g/mol
LogP2.12
Rot. Bonds3

About 7-chloro-2-methyl-1-oxo-4-(trifluoromethylsulfonyloxy)isoquinoline-3-carboxylic acid

7-chloro-2-methyl-1-oxo-4-(trifluoromethylsulfonyloxy)isoquinoline-3-carboxylic acid (PubChem CID 141056476) has the molecular formula C12H7ClF3NO6S and a molecular weight of 385.70 g/mol. Its IUPAC name is 7-chloro-2-methyl-1-oxo-4-(trifluoromethylsulfonyloxy)isoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name7-chloro-2-methyl-1-oxo-4-(trifluoromethylsulfonyloxy)isoquinoline-3-carboxylic acid
PubChem CID141056476
Molecular FormulaC12H7ClF3NO6S
Molecular Weight385.70 g/mol
Exact Mass384.96
IUPAC Name7-chloro-2-methyl-1-oxo-4-(trifluoromethylsulfonyloxy)isoquinoline-3-carboxylic acid
SMILESCn1c(C(=O)O)c(OS(=O)(=O)C(F)(F)F)c2ccc(Cl)cc2c1=O
InChIInChI=1S/C12H7ClF3NO6S/c1-17-8(11(19)20)9(23-24(21,22)12(14,15)16)6-3-2-5(13)4-7(6)10(17)18/h2-4H,1H3,(H,19,20)
InChIKeyVCBBMHLNJMVIRD-UHFFFAOYSA-N
XLogP2.12
TPSA102.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.70
LogP ≤ 52.12
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 7-chloro-2-methyl-1-oxo-4-(trifluoromethylsulfonyloxy)isoquinoline-3-carboxylic acid?
The IUPAC name of 7-chloro-2-methyl-1-oxo-4-(trifluoromethylsulfonyloxy)isoquinoline-3-carboxylic acid (CID 141056476) is 7-chloro-2-methyl-1-oxo-4-(trifluoromethylsulfonyloxy)isoquinoline-3-carboxylic acid.
What is the SMILES notation for 7-chloro-2-methyl-1-oxo-4-(trifluoromethylsulfonyloxy)isoquinoline-3-carboxylic acid?
The canonical SMILES for 7-chloro-2-methyl-1-oxo-4-(trifluoromethylsulfonyloxy)isoquinoline-3-carboxylic acid is Cn1c(C(=O)O)c(OS(=O)(=O)C(F)(F)F)c2ccc(Cl)cc2c1=O.
What is the InChIKey of 7-chloro-2-methyl-1-oxo-4-(trifluoromethylsulfonyloxy)isoquinoline-3-carboxylic acid?
The InChIKey is VCBBMHLNJMVIRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7ClF3NO6S/c1-17-8(11(19)20)9(23-24(21,22)12(14,15)16)6-3-2-5(13)4-7(6)10(17)18/h2-4H,1H3,(H,19,20).
What are the key properties of 7-chloro-2-methyl-1-oxo-4-(trifluoromethylsulfonyloxy)isoquinoline-3-carboxylic acid?
7-chloro-2-methyl-1-oxo-4-(trifluoromethylsulfonyloxy)isoquinoline-3-carboxylic acid has a molecular weight of 385.70 g/mol, XLogP of 2.12, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-2-methyl-1-oxo-4-(trifluoromethylsulfonyloxy)isoquinoline-3-carboxylic acid is sourced from PubChem (CID 141056476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).