benzyl 8-(trifluoromethylsulfonyloxy)quinoline-2-carboxylate

C18H12F3NO5S — CID 87337477

IUPACbenzyl 8-(trifluoromethylsulfonyloxy)quinoline-2-carboxylate
SMILESO=C(OCc1ccccc1)c1ccc2cccc(OS(=O)(=O)C(F)(F)F)c2n1
InChIInChI=1S/C18H12F3NO5S/c19-18(20,21)28(24,25)27-15-8-4-7-13-9-10-14(22-16(13)15)17(23)26-11-12-5-2-1-3-6-12/h1-10H,11H2
InChIKeyBHOHGSSFULNPFR-UHFFFAOYSA-N
MW411.36 g/mol
LogP3.82
Rot. Bonds5

About benzyl 8-(trifluoromethylsulfonyloxy)quinoline-2-carboxylate

benzyl 8-(trifluoromethylsulfonyloxy)quinoline-2-carboxylate (PubChem CID 87337477) has the molecular formula C18H12F3NO5S and a molecular weight of 411.36 g/mol. Its IUPAC name is benzyl 8-(trifluoromethylsulfonyloxy)quinoline-2-carboxylate.

Molecular Properties

Compound Namebenzyl 8-(trifluoromethylsulfonyloxy)quinoline-2-carboxylate
PubChem CID87337477
Molecular FormulaC18H12F3NO5S
Molecular Weight411.36 g/mol
Exact Mass411.04
IUPAC Namebenzyl 8-(trifluoromethylsulfonyloxy)quinoline-2-carboxylate
SMILESO=C(OCc1ccccc1)c1ccc2cccc(OS(=O)(=O)C(F)(F)F)c2n1
InChIInChI=1S/C18H12F3NO5S/c19-18(20,21)28(24,25)27-15-8-4-7-13-9-10-14(22-16(13)15)17(23)26-11-12-5-2-1-3-6-12/h1-10H,11H2
InChIKeyBHOHGSSFULNPFR-UHFFFAOYSA-N
XLogP3.82
TPSA82.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.36
LogP ≤ 53.82
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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Related Compounds

benzyl 2-methoxy-6-(trifluoromethylsulfonyloxy)benzoate
CID 22626111
benzyl 6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-5-methylpyridine-2-carboxylate
CID 167248448
(4-phenylphenyl)methyl quinoline-2-carboxylate
CID 4968223
[8-(phenylmethoxycarbonylamino)naphthalen-2-yl] trifluoromethanesulfonate
CID 58862455
benzyl pyrene-1-carboxylate
CID 71374749
acridin-1-yl trifluoromethanesulfonate
CID 56994596
(2-quinolin-8-ylphenyl) trifluoromethanesulfonate
CID 87290128
[4-(phenylmethoxymethyl)phenyl] trifluoromethanesulfonate
CID 122380140
benzyl 6-[[diethyl(oxo)-λ6-sulfanylidene]amino]pyridine-2-carboxylate
CID 167247737
(8-pentan-3-yloxyquinolin-2-yl) trifluoromethanesulfonate
CID 118655066
(4-chlorophenyl)methyl quinoline-2-carboxylate
CID 2630806
(3-methylphenyl)methyl quinoline-2-carboxylate
CID 7813134

Frequently Asked Questions

What is the IUPAC name of benzyl 8-(trifluoromethylsulfonyloxy)quinoline-2-carboxylate?
The IUPAC name of benzyl 8-(trifluoromethylsulfonyloxy)quinoline-2-carboxylate (CID 87337477) is benzyl 8-(trifluoromethylsulfonyloxy)quinoline-2-carboxylate.
What is the SMILES notation for benzyl 8-(trifluoromethylsulfonyloxy)quinoline-2-carboxylate?
The canonical SMILES for benzyl 8-(trifluoromethylsulfonyloxy)quinoline-2-carboxylate is O=C(OCc1ccccc1)c1ccc2cccc(OS(=O)(=O)C(F)(F)F)c2n1.
What is the InChIKey of benzyl 8-(trifluoromethylsulfonyloxy)quinoline-2-carboxylate?
The InChIKey is BHOHGSSFULNPFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12F3NO5S/c19-18(20,21)28(24,25)27-15-8-4-7-13-9-10-14(22-16(13)15)17(23)26-11-12-5-2-1-3-6-12/h1-10H,11H2.
What are the key properties of benzyl 8-(trifluoromethylsulfonyloxy)quinoline-2-carboxylate?
benzyl 8-(trifluoromethylsulfonyloxy)quinoline-2-carboxylate has a molecular weight of 411.36 g/mol, XLogP of 3.82, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 8-(trifluoromethylsulfonyloxy)quinoline-2-carboxylate is sourced from PubChem (CID 87337477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).