6,7-dichloro-2-(2,2-dimethylpropyl)-1-oxo-4-(trifluoromethylsulfonyloxy)isoquinoline-3-carboxylic acid

C16H14Cl2F3NO6S — CID 87857803

IUPAC6,7-dichloro-2-(2,2-dimethylpropyl)-1-oxo-4-(trifluoromethylsulfonyloxy)isoquinoline-3-carboxylic acid
SMILESCC(C)(C)Cn1c(C(=O)O)c(OS(=O)(=O)C(F)(F)F)c2cc(Cl)c(Cl)cc2c1=O
InChIInChI=1S/C16H14Cl2F3NO6S/c1-15(2,3)6-22-11(14(24)25)12(28-29(26,27)16(19,20)21)7-4-9(17)10(18)5-8(7)13(22)23/h4-5H,6H2,1-3H3,(H,24,25)
InChIKeyKAAPYDXPBAFHPV-UHFFFAOYSA-N
MW476.26 g/mol
LogP4.28
Rot. Bonds4

About 6,7-dichloro-2-(2,2-dimethylpropyl)-1-oxo-4-(trifluoromethylsulfonyloxy)isoquinoline-3-carboxylic acid

6,7-dichloro-2-(2,2-dimethylpropyl)-1-oxo-4-(trifluoromethylsulfonyloxy)isoquinoline-3-carboxylic acid (PubChem CID 87857803) has the molecular formula C16H14Cl2F3NO6S and a molecular weight of 476.26 g/mol. Its IUPAC name is 6,7-dichloro-2-(2,2-dimethylpropyl)-1-oxo-4-(trifluoromethylsulfonyloxy)isoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name6,7-dichloro-2-(2,2-dimethylpropyl)-1-oxo-4-(trifluoromethylsulfonyloxy)isoquinoline-3-carboxylic acid
PubChem CID87857803
Molecular FormulaC16H14Cl2F3NO6S
Molecular Weight476.26 g/mol
Exact Mass474.99
IUPAC Name6,7-dichloro-2-(2,2-dimethylpropyl)-1-oxo-4-(trifluoromethylsulfonyloxy)isoquinoline-3-carboxylic acid
SMILESCC(C)(C)Cn1c(C(=O)O)c(OS(=O)(=O)C(F)(F)F)c2cc(Cl)c(Cl)cc2c1=O
InChIInChI=1S/C16H14Cl2F3NO6S/c1-15(2,3)6-22-11(14(24)25)12(28-29(26,27)16(19,20)21)7-4-9(17)10(18)5-8(7)13(22)23/h4-5H,6H2,1-3H3,(H,24,25)
InChIKeyKAAPYDXPBAFHPV-UHFFFAOYSA-N
XLogP4.28
TPSA102.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.26
LogP ≤ 54.28
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 6,7-dichloro-2-(2,2-dimethylpropyl)-1-oxo-4-(trifluoromethylsulfonyloxy)isoquinoline-3-carboxylic acid?
The IUPAC name of 6,7-dichloro-2-(2,2-dimethylpropyl)-1-oxo-4-(trifluoromethylsulfonyloxy)isoquinoline-3-carboxylic acid (CID 87857803) is 6,7-dichloro-2-(2,2-dimethylpropyl)-1-oxo-4-(trifluoromethylsulfonyloxy)isoquinoline-3-carboxylic acid.
What is the SMILES notation for 6,7-dichloro-2-(2,2-dimethylpropyl)-1-oxo-4-(trifluoromethylsulfonyloxy)isoquinoline-3-carboxylic acid?
The canonical SMILES for 6,7-dichloro-2-(2,2-dimethylpropyl)-1-oxo-4-(trifluoromethylsulfonyloxy)isoquinoline-3-carboxylic acid is CC(C)(C)Cn1c(C(=O)O)c(OS(=O)(=O)C(F)(F)F)c2cc(Cl)c(Cl)cc2c1=O.
What is the InChIKey of 6,7-dichloro-2-(2,2-dimethylpropyl)-1-oxo-4-(trifluoromethylsulfonyloxy)isoquinoline-3-carboxylic acid?
The InChIKey is KAAPYDXPBAFHPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14Cl2F3NO6S/c1-15(2,3)6-22-11(14(24)25)12(28-29(26,27)16(19,20)21)7-4-9(17)10(18)5-8(7)13(22)23/h4-5H,6H2,1-3H3,(H,24,25).
What are the key properties of 6,7-dichloro-2-(2,2-dimethylpropyl)-1-oxo-4-(trifluoromethylsulfonyloxy)isoquinoline-3-carboxylic acid?
6,7-dichloro-2-(2,2-dimethylpropyl)-1-oxo-4-(trifluoromethylsulfonyloxy)isoquinoline-3-carboxylic acid has a molecular weight of 476.26 g/mol, XLogP of 4.28, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dichloro-2-(2,2-dimethylpropyl)-1-oxo-4-(trifluoromethylsulfonyloxy)isoquinoline-3-carboxylic acid is sourced from PubChem (CID 87857803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).