[(1R)-6-(3-butoxyprop-1-ynyl)-1-hydroxy-3-oxo-1H-benzo[de]isoquinolin-2-yl] trifluoromethanesulfonate

C20H18F3NO6S — CID 130235503

IUPAC[(1R)-6-(3-butoxyprop-1-ynyl)-1-hydroxy-3-oxo-1H-benzo[de]isoquinolin-2-yl] trifluoromethanesulfonate
SMILESCCCCOCC#Cc1ccc2c3c(cccc13)[C@@H](O)N(OS(=O)(=O)C(F)(F)F)C2=O
InChIInChI=1S/C20H18F3NO6S/c1-2-3-11-29-12-5-6-13-9-10-16-17-14(13)7-4-8-15(17)18(25)24(19(16)26)30-31(27,28)20(21,22)23/h4,7-10,18,25H,2-3,11-12H2,1H3/t18-/m1/s1
InChIKeyLLYQXBQVBFGNJU-GOSISDBHSA-N
MW457.43 g/mol
LogP3.24
Rot. Bonds6

About [(1R)-6-(3-butoxyprop-1-ynyl)-1-hydroxy-3-oxo-1H-benzo[de]isoquinolin-2-yl] trifluoromethanesulfonate

[(1R)-6-(3-butoxyprop-1-ynyl)-1-hydroxy-3-oxo-1H-benzo[de]isoquinolin-2-yl] trifluoromethanesulfonate (PubChem CID 130235503) has the molecular formula C20H18F3NO6S and a molecular weight of 457.43 g/mol. Its IUPAC name is [(1R)-6-(3-butoxyprop-1-ynyl)-1-hydroxy-3-oxo-1H-benzo[de]isoquinolin-2-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[(1R)-6-(3-butoxyprop-1-ynyl)-1-hydroxy-3-oxo-1H-benzo[de]isoquinolin-2-yl] trifluoromethanesulfonate
PubChem CID130235503
Molecular FormulaC20H18F3NO6S
Molecular Weight457.43 g/mol
Exact Mass457.08
IUPAC Name[(1R)-6-(3-butoxyprop-1-ynyl)-1-hydroxy-3-oxo-1H-benzo[de]isoquinolin-2-yl] trifluoromethanesulfonate
SMILESCCCCOCC#Cc1ccc2c3c(cccc13)[C@@H](O)N(OS(=O)(=O)C(F)(F)F)C2=O
InChIInChI=1S/C20H18F3NO6S/c1-2-3-11-29-12-5-6-13-9-10-16-17-14(13)7-4-8-15(17)18(25)24(19(16)26)30-31(27,28)20(21,22)23/h4,7-10,18,25H,2-3,11-12H2,1H3/t18-/m1/s1
InChIKeyLLYQXBQVBFGNJU-GOSISDBHSA-N
XLogP3.24
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.43
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(1R)-6-(3-butoxyprop-1-ynyl)-1-hydroxy-3-oxo-1H-benzo[de]isoquinolin-2-yl] trifluoromethanesulfonate?
The IUPAC name of [(1R)-6-(3-butoxyprop-1-ynyl)-1-hydroxy-3-oxo-1H-benzo[de]isoquinolin-2-yl] trifluoromethanesulfonate (CID 130235503) is [(1R)-6-(3-butoxyprop-1-ynyl)-1-hydroxy-3-oxo-1H-benzo[de]isoquinolin-2-yl] trifluoromethanesulfonate.
What is the SMILES notation for [(1R)-6-(3-butoxyprop-1-ynyl)-1-hydroxy-3-oxo-1H-benzo[de]isoquinolin-2-yl] trifluoromethanesulfonate?
The canonical SMILES for [(1R)-6-(3-butoxyprop-1-ynyl)-1-hydroxy-3-oxo-1H-benzo[de]isoquinolin-2-yl] trifluoromethanesulfonate is CCCCOCC#Cc1ccc2c3c(cccc13)[C@@H](O)N(OS(=O)(=O)C(F)(F)F)C2=O.
What is the InChIKey of [(1R)-6-(3-butoxyprop-1-ynyl)-1-hydroxy-3-oxo-1H-benzo[de]isoquinolin-2-yl] trifluoromethanesulfonate?
The InChIKey is LLYQXBQVBFGNJU-GOSISDBHSA-N. The full InChI is InChI=1S/C20H18F3NO6S/c1-2-3-11-29-12-5-6-13-9-10-16-17-14(13)7-4-8-15(17)18(25)24(19(16)26)30-31(27,28)20(21,22)23/h4,7-10,18,25H,2-3,11-12H2,1H3/t18-/m1/s1.
What are the key properties of [(1R)-6-(3-butoxyprop-1-ynyl)-1-hydroxy-3-oxo-1H-benzo[de]isoquinolin-2-yl] trifluoromethanesulfonate?
[(1R)-6-(3-butoxyprop-1-ynyl)-1-hydroxy-3-oxo-1H-benzo[de]isoquinolin-2-yl] trifluoromethanesulfonate has a molecular weight of 457.43 g/mol, XLogP of 3.24, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-6-(3-butoxyprop-1-ynyl)-1-hydroxy-3-oxo-1H-benzo[de]isoquinolin-2-yl] trifluoromethanesulfonate is sourced from PubChem (CID 130235503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).