isoquinolin-3-yl trifluoromethanesulfonate

C10H6F3NO3S — CID 11231236

IUPACisoquinolin-3-yl trifluoromethanesulfonate
SMILESO=S(=O)(Oc1cc2ccccc2cn1)C(F)(F)F
InChIInChI=1S/C10H6F3NO3S/c11-10(12,13)18(15,16)17-9-5-7-3-1-2-4-8(7)6-14-9/h1-6H
InChIKeyQAWFUCPQCHKVOO-UHFFFAOYSA-N
MW277.22 g/mol
LogP2.46
Rot. Bonds2

About isoquinolin-3-yl trifluoromethanesulfonate

isoquinolin-3-yl trifluoromethanesulfonate (PubChem CID 11231236) has the molecular formula C10H6F3NO3S and a molecular weight of 277.22 g/mol. Its IUPAC name is isoquinolin-3-yl trifluoromethanesulfonate.

Molecular Properties

Compound Nameisoquinolin-3-yl trifluoromethanesulfonate
PubChem CID11231236
Molecular FormulaC10H6F3NO3S
Molecular Weight277.22 g/mol
Exact Mass277.00
IUPAC Nameisoquinolin-3-yl trifluoromethanesulfonate
SMILESO=S(=O)(Oc1cc2ccccc2cn1)C(F)(F)F
InChIInChI=1S/C10H6F3NO3S/c11-10(12,13)18(15,16)17-9-5-7-3-1-2-4-8(7)6-14-9/h1-6H
InChIKeyQAWFUCPQCHKVOO-UHFFFAOYSA-N
XLogP2.46
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.22
LogP ≤ 52.46
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 isoquinolin-3-yl trifluoromethanesulfonate?
The IUPAC name of isoquinolin-3-yl trifluoromethanesulfonate (CID 11231236) is isoquinolin-3-yl trifluoromethanesulfonate.
What is the SMILES notation for isoquinolin-3-yl trifluoromethanesulfonate?
The canonical SMILES for isoquinolin-3-yl trifluoromethanesulfonate is O=S(=O)(Oc1cc2ccccc2cn1)C(F)(F)F.
What is the InChIKey of isoquinolin-3-yl trifluoromethanesulfonate?
The InChIKey is QAWFUCPQCHKVOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6F3NO3S/c11-10(12,13)18(15,16)17-9-5-7-3-1-2-4-8(7)6-14-9/h1-6H.
What are the key properties of isoquinolin-3-yl trifluoromethanesulfonate?
isoquinolin-3-yl trifluoromethanesulfonate has a molecular weight of 277.22 g/mol, XLogP of 2.46, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for isoquinolin-3-yl trifluoromethanesulfonate is sourced from PubChem (CID 11231236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).