1-quinolin-6-ylethenyl trifluoromethanesulfonate

C12H8F3NO3S — CID 86683105

IUPAC1-quinolin-6-ylethenyl trifluoromethanesulfonate
SMILESC=C(OS(=O)(=O)C(F)(F)F)c1ccc2ncccc2c1
InChIInChI=1S/C12H8F3NO3S/c1-8(19-20(17,18)12(13,14)15)9-4-5-11-10(7-9)3-2-6-16-11/h2-7H,1H2
InChIKeyMVHUJLXQICXPMA-UHFFFAOYSA-N
MW303.26 g/mol
LogP3.07
Rot. Bonds3

About 1-quinolin-6-ylethenyl trifluoromethanesulfonate

1-quinolin-6-ylethenyl trifluoromethanesulfonate (PubChem CID 86683105) has the molecular formula C12H8F3NO3S and a molecular weight of 303.26 g/mol. Its IUPAC name is 1-quinolin-6-ylethenyl trifluoromethanesulfonate.

Molecular Properties

Compound Name1-quinolin-6-ylethenyl trifluoromethanesulfonate
PubChem CID86683105
Molecular FormulaC12H8F3NO3S
Molecular Weight303.26 g/mol
Exact Mass303.02
IUPAC Name1-quinolin-6-ylethenyl trifluoromethanesulfonate
SMILESC=C(OS(=O)(=O)C(F)(F)F)c1ccc2ncccc2c1
InChIInChI=1S/C12H8F3NO3S/c1-8(19-20(17,18)12(13,14)15)9-4-5-11-10(7-9)3-2-6-16-11/h2-7H,1H2
InChIKeyMVHUJLXQICXPMA-UHFFFAOYSA-N
XLogP3.07
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.26
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

2,2,2-trifluoro-1-quinolin-6-ylethanone
CID 66466769
ethane;quinoline-6-carboxylic acid
CID 91364452
ethane;methyl trifluoromethanesulfonate;quinoline
CID 91453882
ethyl 2,2-difluoro-3-oxo-3-quinolin-6-ylpropanoate
CID 63095632
6-[(E)-1-fluoroprop-1-enyl]quinoline
CID 173227059
tert-butyl N-(quinoline-6-carbonylamino)carbamate
CID 155213246
2-methyl-2-(quinoline-6-carbonylamino)propanoic acid
CID 62849360
2-fluoro-1-phenyl-2-quinolin-6-ylpropan-1-one
CID 170553040
2,2-dimethoxy-1-quinolin-6-ylethanone
CID 81221029
N-(3,3,3-trifluoro-2-hydroxypropyl)quinoline-6-carboxamide
CID 103726459
2-[ethyl(quinoline-6-carbonyl)amino]acetic acid
CID 62849704
prop-2-enyl 2-oxo-2-quinolin-6-ylacetate
CID 68561786

Frequently Asked Questions

What is the IUPAC name of 1-quinolin-6-ylethenyl trifluoromethanesulfonate?
The IUPAC name of 1-quinolin-6-ylethenyl trifluoromethanesulfonate (CID 86683105) is 1-quinolin-6-ylethenyl trifluoromethanesulfonate.
What is the SMILES notation for 1-quinolin-6-ylethenyl trifluoromethanesulfonate?
The canonical SMILES for 1-quinolin-6-ylethenyl trifluoromethanesulfonate is C=C(OS(=O)(=O)C(F)(F)F)c1ccc2ncccc2c1.
What is the InChIKey of 1-quinolin-6-ylethenyl trifluoromethanesulfonate?
The InChIKey is MVHUJLXQICXPMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8F3NO3S/c1-8(19-20(17,18)12(13,14)15)9-4-5-11-10(7-9)3-2-6-16-11/h2-7H,1H2.
What are the key properties of 1-quinolin-6-ylethenyl trifluoromethanesulfonate?
1-quinolin-6-ylethenyl trifluoromethanesulfonate has a molecular weight of 303.26 g/mol, XLogP of 3.07, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-quinolin-6-ylethenyl trifluoromethanesulfonate is sourced from PubChem (CID 86683105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).