tert-butyl 6-chloro-4-(3-chlorophenyl)-2-(trifluoromethylsulfonyloxy)quinoline-3-carboxylate

C21H16Cl2F3NO5S — CID 86683033

IUPACtert-butyl 6-chloro-4-(3-chlorophenyl)-2-(trifluoromethylsulfonyloxy)quinoline-3-carboxylate
SMILESCC(C)(C)OC(=O)c1c(OS(=O)(=O)C(F)(F)F)nc2ccc(Cl)cc2c1-c1cccc(Cl)c1
InChIInChI=1S/C21H16Cl2F3NO5S/c1-20(2,3)31-19(28)17-16(11-5-4-6-12(22)9-11)14-10-13(23)7-8-15(14)27-18(17)32-33(29,30)21(24,25)26/h4-10H,1-3H3
InChIKeyDVWMEHHXADCHSF-UHFFFAOYSA-N
MW522.33 g/mol
LogP6.39
Rot. Bonds4

About tert-butyl 6-chloro-4-(3-chlorophenyl)-2-(trifluoromethylsulfonyloxy)quinoline-3-carboxylate

tert-butyl 6-chloro-4-(3-chlorophenyl)-2-(trifluoromethylsulfonyloxy)quinoline-3-carboxylate (PubChem CID 86683033) has the molecular formula C21H16Cl2F3NO5S and a molecular weight of 522.33 g/mol. Its IUPAC name is tert-butyl 6-chloro-4-(3-chlorophenyl)-2-(trifluoromethylsulfonyloxy)quinoline-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-chloro-4-(3-chlorophenyl)-2-(trifluoromethylsulfonyloxy)quinoline-3-carboxylate
PubChem CID86683033
Molecular FormulaC21H16Cl2F3NO5S
Molecular Weight522.33 g/mol
Exact Mass521.01
IUPAC Nametert-butyl 6-chloro-4-(3-chlorophenyl)-2-(trifluoromethylsulfonyloxy)quinoline-3-carboxylate
SMILESCC(C)(C)OC(=O)c1c(OS(=O)(=O)C(F)(F)F)nc2ccc(Cl)cc2c1-c1cccc(Cl)c1
InChIInChI=1S/C21H16Cl2F3NO5S/c1-20(2,3)31-19(28)17-16(11-5-4-6-12(22)9-11)14-10-13(23)7-8-15(14)27-18(17)32-33(29,30)21(24,25)26/h4-10H,1-3H3
InChIKeyDVWMEHHXADCHSF-UHFFFAOYSA-N
XLogP6.39
TPSA82.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.33
LogP ≤ 56.39
H-Bond Donors ≤ 50
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 tert-butyl 6-chloro-4-(3-chlorophenyl)-2-(trifluoromethylsulfonyloxy)quinoline-3-carboxylate?
The IUPAC name of tert-butyl 6-chloro-4-(3-chlorophenyl)-2-(trifluoromethylsulfonyloxy)quinoline-3-carboxylate (CID 86683033) is tert-butyl 6-chloro-4-(3-chlorophenyl)-2-(trifluoromethylsulfonyloxy)quinoline-3-carboxylate.
What is the SMILES notation for tert-butyl 6-chloro-4-(3-chlorophenyl)-2-(trifluoromethylsulfonyloxy)quinoline-3-carboxylate?
The canonical SMILES for tert-butyl 6-chloro-4-(3-chlorophenyl)-2-(trifluoromethylsulfonyloxy)quinoline-3-carboxylate is CC(C)(C)OC(=O)c1c(OS(=O)(=O)C(F)(F)F)nc2ccc(Cl)cc2c1-c1cccc(Cl)c1.
What is the InChIKey of tert-butyl 6-chloro-4-(3-chlorophenyl)-2-(trifluoromethylsulfonyloxy)quinoline-3-carboxylate?
The InChIKey is DVWMEHHXADCHSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16Cl2F3NO5S/c1-20(2,3)31-19(28)17-16(11-5-4-6-12(22)9-11)14-10-13(23)7-8-15(14)27-18(17)32-33(29,30)21(24,25)26/h4-10H,1-3H3.
What are the key properties of tert-butyl 6-chloro-4-(3-chlorophenyl)-2-(trifluoromethylsulfonyloxy)quinoline-3-carboxylate?
tert-butyl 6-chloro-4-(3-chlorophenyl)-2-(trifluoromethylsulfonyloxy)quinoline-3-carboxylate has a molecular weight of 522.33 g/mol, XLogP of 6.39, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-chloro-4-(3-chlorophenyl)-2-(trifluoromethylsulfonyloxy)quinoline-3-carboxylate is sourced from PubChem (CID 86683033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).