tert-butyl 6,7-dichloro-2-(2,2-dimethylpropyl)-1-oxo-4-(trifluoromethylsulfonyloxy)isoquinoline-3-carboxylate

C20H22Cl2F3NO6S — CID 23102887

IUPACtert-butyl 6,7-dichloro-2-(2,2-dimethylpropyl)-1-oxo-4-(trifluoromethylsulfonyloxy)isoquinoline-3-carboxylate
SMILESCC(C)(C)Cn1c(C(=O)OC(C)(C)C)c(OS(=O)(=O)C(F)(F)F)c2cc(Cl)c(Cl)cc2c1=O
InChIInChI=1S/C20H22Cl2F3NO6S/c1-18(2,3)9-26-14(17(28)31-19(4,5)6)15(32-33(29,30)20(23,24)25)10-7-12(21)13(22)8-11(10)16(26)27/h7-8H,9H2,1-6H3
InChIKeyIFZZGTHPWONBBH-UHFFFAOYSA-N
MW532.36 g/mol
LogP5.54
Rot. Bonds4

About tert-butyl 6,7-dichloro-2-(2,2-dimethylpropyl)-1-oxo-4-(trifluoromethylsulfonyloxy)isoquinoline-3-carboxylate

tert-butyl 6,7-dichloro-2-(2,2-dimethylpropyl)-1-oxo-4-(trifluoromethylsulfonyloxy)isoquinoline-3-carboxylate (PubChem CID 23102887) has the molecular formula C20H22Cl2F3NO6S and a molecular weight of 532.36 g/mol. Its IUPAC name is tert-butyl 6,7-dichloro-2-(2,2-dimethylpropyl)-1-oxo-4-(trifluoromethylsulfonyloxy)isoquinoline-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 6,7-dichloro-2-(2,2-dimethylpropyl)-1-oxo-4-(trifluoromethylsulfonyloxy)isoquinoline-3-carboxylate
PubChem CID23102887
Molecular FormulaC20H22Cl2F3NO6S
Molecular Weight532.36 g/mol
Exact Mass531.05
IUPAC Nametert-butyl 6,7-dichloro-2-(2,2-dimethylpropyl)-1-oxo-4-(trifluoromethylsulfonyloxy)isoquinoline-3-carboxylate
SMILESCC(C)(C)Cn1c(C(=O)OC(C)(C)C)c(OS(=O)(=O)C(F)(F)F)c2cc(Cl)c(Cl)cc2c1=O
InChIInChI=1S/C20H22Cl2F3NO6S/c1-18(2,3)9-26-14(17(28)31-19(4,5)6)15(32-33(29,30)20(23,24)25)10-7-12(21)13(22)8-11(10)16(26)27/h7-8H,9H2,1-6H3
InChIKeyIFZZGTHPWONBBH-UHFFFAOYSA-N
XLogP5.54
TPSA91.67 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.36
LogP ≤ 55.54
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 tert-butyl 6,7-dichloro-2-(2,2-dimethylpropyl)-1-oxo-4-(trifluoromethylsulfonyloxy)isoquinoline-3-carboxylate?
The IUPAC name of tert-butyl 6,7-dichloro-2-(2,2-dimethylpropyl)-1-oxo-4-(trifluoromethylsulfonyloxy)isoquinoline-3-carboxylate (CID 23102887) is tert-butyl 6,7-dichloro-2-(2,2-dimethylpropyl)-1-oxo-4-(trifluoromethylsulfonyloxy)isoquinoline-3-carboxylate.
What is the SMILES notation for tert-butyl 6,7-dichloro-2-(2,2-dimethylpropyl)-1-oxo-4-(trifluoromethylsulfonyloxy)isoquinoline-3-carboxylate?
The canonical SMILES for tert-butyl 6,7-dichloro-2-(2,2-dimethylpropyl)-1-oxo-4-(trifluoromethylsulfonyloxy)isoquinoline-3-carboxylate is CC(C)(C)Cn1c(C(=O)OC(C)(C)C)c(OS(=O)(=O)C(F)(F)F)c2cc(Cl)c(Cl)cc2c1=O.
What is the InChIKey of tert-butyl 6,7-dichloro-2-(2,2-dimethylpropyl)-1-oxo-4-(trifluoromethylsulfonyloxy)isoquinoline-3-carboxylate?
The InChIKey is IFZZGTHPWONBBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22Cl2F3NO6S/c1-18(2,3)9-26-14(17(28)31-19(4,5)6)15(32-33(29,30)20(23,24)25)10-7-12(21)13(22)8-11(10)16(26)27/h7-8H,9H2,1-6H3.
What are the key properties of tert-butyl 6,7-dichloro-2-(2,2-dimethylpropyl)-1-oxo-4-(trifluoromethylsulfonyloxy)isoquinoline-3-carboxylate?
tert-butyl 6,7-dichloro-2-(2,2-dimethylpropyl)-1-oxo-4-(trifluoromethylsulfonyloxy)isoquinoline-3-carboxylate has a molecular weight of 532.36 g/mol, XLogP of 5.54, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6,7-dichloro-2-(2,2-dimethylpropyl)-1-oxo-4-(trifluoromethylsulfonyloxy)isoquinoline-3-carboxylate is sourced from PubChem (CID 23102887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).