[1-(2-chlorophenyl)isoquinolin-3-yl] trifluoromethanesulfonate

C16H9ClF3NO3S — CID 10927190

IUPAC[1-(2-chlorophenyl)isoquinolin-3-yl] trifluoromethanesulfonate
SMILESO=S(=O)(Oc1cc2ccccc2c(-c2ccccc2Cl)n1)C(F)(F)F
InChIInChI=1S/C16H9ClF3NO3S/c17-13-8-4-3-7-12(13)15-11-6-2-1-5-10(11)9-14(21-15)24-25(22,23)16(18,19)20/h1-9H
InChIKeyURCYCRDQIKFJKI-UHFFFAOYSA-N
MW387.77 g/mol
LogP4.78
Rot. Bonds3

About [1-(2-chlorophenyl)isoquinolin-3-yl] trifluoromethanesulfonate

[1-(2-chlorophenyl)isoquinolin-3-yl] trifluoromethanesulfonate (PubChem CID 10927190) has the molecular formula C16H9ClF3NO3S and a molecular weight of 387.77 g/mol. Its IUPAC name is [1-(2-chlorophenyl)isoquinolin-3-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[1-(2-chlorophenyl)isoquinolin-3-yl] trifluoromethanesulfonate
PubChem CID10927190
Molecular FormulaC16H9ClF3NO3S
Molecular Weight387.77 g/mol
Exact Mass386.99
IUPAC Name[1-(2-chlorophenyl)isoquinolin-3-yl] trifluoromethanesulfonate
SMILESO=S(=O)(Oc1cc2ccccc2c(-c2ccccc2Cl)n1)C(F)(F)F
InChIInChI=1S/C16H9ClF3NO3S/c17-13-8-4-3-7-12(13)15-11-6-2-1-5-10(11)9-14(21-15)24-25(22,23)16(18,19)20/h1-9H
InChIKeyURCYCRDQIKFJKI-UHFFFAOYSA-N
XLogP4.78
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.77
LogP ≤ 54.78
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-(2-chlorophenyl)isoquinolin-3-yl] trifluoromethanesulfonate?
The IUPAC name of [1-(2-chlorophenyl)isoquinolin-3-yl] trifluoromethanesulfonate (CID 10927190) is [1-(2-chlorophenyl)isoquinolin-3-yl] trifluoromethanesulfonate.
What is the SMILES notation for [1-(2-chlorophenyl)isoquinolin-3-yl] trifluoromethanesulfonate?
The canonical SMILES for [1-(2-chlorophenyl)isoquinolin-3-yl] trifluoromethanesulfonate is O=S(=O)(Oc1cc2ccccc2c(-c2ccccc2Cl)n1)C(F)(F)F.
What is the InChIKey of [1-(2-chlorophenyl)isoquinolin-3-yl] trifluoromethanesulfonate?
The InChIKey is URCYCRDQIKFJKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9ClF3NO3S/c17-13-8-4-3-7-12(13)15-11-6-2-1-5-10(11)9-14(21-15)24-25(22,23)16(18,19)20/h1-9H.
What are the key properties of [1-(2-chlorophenyl)isoquinolin-3-yl] trifluoromethanesulfonate?
[1-(2-chlorophenyl)isoquinolin-3-yl] trifluoromethanesulfonate has a molecular weight of 387.77 g/mol, XLogP of 4.78, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-chlorophenyl)isoquinolin-3-yl] trifluoromethanesulfonate is sourced from PubChem (CID 10927190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).