[1-[(4-butylphenyl)methyl]isoquinolin-7-yl] trifluoromethanesulfonate

C21H20F3NO3S — CID 59715734

IUPAC[1-[(4-butylphenyl)methyl]isoquinolin-7-yl] trifluoromethanesulfonate
SMILESCCCCc1ccc(Cc2nccc3ccc(OS(=O)(=O)C(F)(F)F)cc23)cc1
InChIInChI=1S/C21H20F3NO3S/c1-2-3-4-15-5-7-16(8-6-15)13-20-19-14-18(10-9-17(19)11-12-25-20)28-29(26,27)21(22,23)24/h5-12,14H,2-4,13H2,1H3
InChIKeyQSBFJJFFSKCEOL-UHFFFAOYSA-N
MW423.46 g/mol
LogP5.40
Rot. Bonds7

About [1-[(4-butylphenyl)methyl]isoquinolin-7-yl] trifluoromethanesulfonate

[1-[(4-butylphenyl)methyl]isoquinolin-7-yl] trifluoromethanesulfonate (PubChem CID 59715734) has the molecular formula C21H20F3NO3S and a molecular weight of 423.46 g/mol. Its IUPAC name is [1-[(4-butylphenyl)methyl]isoquinolin-7-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[1-[(4-butylphenyl)methyl]isoquinolin-7-yl] trifluoromethanesulfonate
PubChem CID59715734
Molecular FormulaC21H20F3NO3S
Molecular Weight423.46 g/mol
Exact Mass423.11
IUPAC Name[1-[(4-butylphenyl)methyl]isoquinolin-7-yl] trifluoromethanesulfonate
SMILESCCCCc1ccc(Cc2nccc3ccc(OS(=O)(=O)C(F)(F)F)cc23)cc1
InChIInChI=1S/C21H20F3NO3S/c1-2-3-4-15-5-7-16(8-6-15)13-20-19-14-18(10-9-17(19)11-12-25-20)28-29(26,27)21(22,23)24/h5-12,14H,2-4,13H2,1H3
InChIKeyQSBFJJFFSKCEOL-UHFFFAOYSA-N
XLogP5.40
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.46
LogP ≤ 55.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 [1-[(4-butylphenyl)methyl]isoquinolin-7-yl] trifluoromethanesulfonate?
The IUPAC name of [1-[(4-butylphenyl)methyl]isoquinolin-7-yl] trifluoromethanesulfonate (CID 59715734) is [1-[(4-butylphenyl)methyl]isoquinolin-7-yl] trifluoromethanesulfonate.
What is the SMILES notation for [1-[(4-butylphenyl)methyl]isoquinolin-7-yl] trifluoromethanesulfonate?
The canonical SMILES for [1-[(4-butylphenyl)methyl]isoquinolin-7-yl] trifluoromethanesulfonate is CCCCc1ccc(Cc2nccc3ccc(OS(=O)(=O)C(F)(F)F)cc23)cc1.
What is the InChIKey of [1-[(4-butylphenyl)methyl]isoquinolin-7-yl] trifluoromethanesulfonate?
The InChIKey is QSBFJJFFSKCEOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3NO3S/c1-2-3-4-15-5-7-16(8-6-15)13-20-19-14-18(10-9-17(19)11-12-25-20)28-29(26,27)21(22,23)24/h5-12,14H,2-4,13H2,1H3.
What are the key properties of [1-[(4-butylphenyl)methyl]isoquinolin-7-yl] trifluoromethanesulfonate?
[1-[(4-butylphenyl)methyl]isoquinolin-7-yl] trifluoromethanesulfonate has a molecular weight of 423.46 g/mol, XLogP of 5.40, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(4-butylphenyl)methyl]isoquinolin-7-yl] trifluoromethanesulfonate is sourced from PubChem (CID 59715734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).