(2-propanoylquinolin-4-yl) trifluoromethanesulfonate

C13H10F3NO4S — CID 126648425

IUPAC(2-propanoylquinolin-4-yl) trifluoromethanesulfonate
SMILESCCC(=O)c1cc(OS(=O)(=O)C(F)(F)F)c2ccccc2n1
InChIInChI=1S/C13H10F3NO4S/c1-2-11(18)10-7-12(21-22(19,20)13(14,15)16)8-5-3-4-6-9(8)17-10/h3-7H,2H2,1H3
InChIKeyBIGZQOQNMORHDB-UHFFFAOYSA-N
MW333.29 g/mol
LogP3.06
Rot. Bonds4

About (2-propanoylquinolin-4-yl) trifluoromethanesulfonate

(2-propanoylquinolin-4-yl) trifluoromethanesulfonate (PubChem CID 126648425) has the molecular formula C13H10F3NO4S and a molecular weight of 333.29 g/mol. Its IUPAC name is (2-propanoylquinolin-4-yl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(2-propanoylquinolin-4-yl) trifluoromethanesulfonate
PubChem CID126648425
Molecular FormulaC13H10F3NO4S
Molecular Weight333.29 g/mol
Exact Mass333.03
IUPAC Name(2-propanoylquinolin-4-yl) trifluoromethanesulfonate
SMILESCCC(=O)c1cc(OS(=O)(=O)C(F)(F)F)c2ccccc2n1
InChIInChI=1S/C13H10F3NO4S/c1-2-11(18)10-7-12(21-22(19,20)13(14,15)16)8-5-3-4-6-9(8)17-10/h3-7H,2H2,1H3
InChIKeyBIGZQOQNMORHDB-UHFFFAOYSA-N
XLogP3.06
TPSA73.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.29
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

(2-propanoylphenyl) trifluoromethanesulfonate
CID 11448916
4-(1,1,1-trifluoropropan-2-yloxy)quinoline-2-carboxylic acid
CID 66277591
2-(trifluoromethylsulfonyloxy)quinoline-4-carboxylic acid
CID 123591424
acridin-1-yl trifluoromethanesulfonate
CID 56994596
1-(4-methoxyquinolin-2-yl)ethanone
CID 22954601
2-methoxy-1-(4-methylquinolin-2-yl)ethanone
CID 114754716
(4-methylbenzo[c]phenanthren-1-yl) trifluoromethanesulfonate
CID 101000252
2-(2-ethoxycarbonylquinolin-4-yl)oxyacetic acid
CID 68600255
4-ethylsulfonyl-1-(4-methylquinolin-2-yl)butan-1-one
CID 114754641
N-[1-[(4-fluorophenyl)methyl]-5-methyl-3-(trifluoromethyl)pyrazol-4-yl]-2-propanoylquinoline-4-carboxamide
CID 159947517
ethyl 7-phenylmethoxy-4-(trifluoromethylsulfonyloxy)naphthalene-2-carboxylate
CID 59590499
3-methoxynaphthalen-1-ol;(3-methoxynaphthalen-1-yl) trifluoromethanesulfonate
CID 159883888

Frequently Asked Questions

What is the IUPAC name of (2-propanoylquinolin-4-yl) trifluoromethanesulfonate?
The IUPAC name of (2-propanoylquinolin-4-yl) trifluoromethanesulfonate (CID 126648425) is (2-propanoylquinolin-4-yl) trifluoromethanesulfonate.
What is the SMILES notation for (2-propanoylquinolin-4-yl) trifluoromethanesulfonate?
The canonical SMILES for (2-propanoylquinolin-4-yl) trifluoromethanesulfonate is CCC(=O)c1cc(OS(=O)(=O)C(F)(F)F)c2ccccc2n1.
What is the InChIKey of (2-propanoylquinolin-4-yl) trifluoromethanesulfonate?
The InChIKey is BIGZQOQNMORHDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10F3NO4S/c1-2-11(18)10-7-12(21-22(19,20)13(14,15)16)8-5-3-4-6-9(8)17-10/h3-7H,2H2,1H3.
What are the key properties of (2-propanoylquinolin-4-yl) trifluoromethanesulfonate?
(2-propanoylquinolin-4-yl) trifluoromethanesulfonate has a molecular weight of 333.29 g/mol, XLogP of 3.06, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-propanoylquinolin-4-yl) trifluoromethanesulfonate is sourced from PubChem (CID 126648425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).