(5-bromo-7-methylisoquinolin-3-yl) trifluoromethanesulfonate

C11H7BrF3NO3S — CID 171520491

IUPAC(5-bromo-7-methylisoquinolin-3-yl) trifluoromethanesulfonate
SMILESCc1cc(Br)c2cc(OS(=O)(=O)C(F)(F)F)ncc2c1
InChIInChI=1S/C11H7BrF3NO3S/c1-6-2-7-5-16-10(4-8(7)9(12)3-6)19-20(17,18)11(13,14)15/h2-5H,1H3
InChIKeyOGJXXLBBDMFHFS-UHFFFAOYSA-N
MW370.15 g/mol
LogP3.53
Rot. Bonds2

About (5-bromo-7-methylisoquinolin-3-yl) trifluoromethanesulfonate

(5-bromo-7-methylisoquinolin-3-yl) trifluoromethanesulfonate (PubChem CID 171520491) has the molecular formula C11H7BrF3NO3S and a molecular weight of 370.15 g/mol. Its IUPAC name is (5-bromo-7-methylisoquinolin-3-yl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(5-bromo-7-methylisoquinolin-3-yl) trifluoromethanesulfonate
PubChem CID171520491
Molecular FormulaC11H7BrF3NO3S
Molecular Weight370.15 g/mol
Exact Mass368.93
IUPAC Name(5-bromo-7-methylisoquinolin-3-yl) trifluoromethanesulfonate
SMILESCc1cc(Br)c2cc(OS(=O)(=O)C(F)(F)F)ncc2c1
InChIInChI=1S/C11H7BrF3NO3S/c1-6-2-7-5-16-10(4-8(7)9(12)3-6)19-20(17,18)11(13,14)15/h2-5H,1H3
InChIKeyOGJXXLBBDMFHFS-UHFFFAOYSA-N
XLogP3.53
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.15
LogP ≤ 53.53
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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Related Compounds

(3-bromo-5-methyl-2-pyridinyl) trifluoromethanesulfonate
CID 86184197
(7-chloroisoquinolin-3-yl) trifluoromethanesulfonate
CID 86633151
[7-(trifluoromethyl)isoquinolin-3-yl] trifluoromethanesulfonate
CID 87431098
[2-bromo-4-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl] trifluoromethanesulfonate
CID 102412465
(8-methoxyisoquinolin-3-yl) trifluoromethanesulfonate
CID 59636363
(4-methyl-5-nitro-2-pyridinyl) trifluoromethanesulfonate
CID 86079677
[3-methyl-5-(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate
CID 87426255
(6-oxo-1H-pyrimidin-4-yl) trifluoromethanesulfonate
CID 146482957
[2-methyl-6-(trifluoromethylsulfonyloxy)-4-pyridinyl] trifluoromethanesulfonate
CID 134590456
[6-(trifluoromethylsulfonyloxy)-3-pyridinyl] trifluoromethanesulfonate
CID 21185175
[8-(trifluoromethylsulfonyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-4-yl] trifluoromethanesulfonate
CID 86655587
(4,9-dibromo-7-methyldibenzofuran-2-yl) trifluoromethanesulfonate
CID 162473505

Frequently Asked Questions

What is the IUPAC name of (5-bromo-7-methylisoquinolin-3-yl) trifluoromethanesulfonate?
The IUPAC name of (5-bromo-7-methylisoquinolin-3-yl) trifluoromethanesulfonate (CID 171520491) is (5-bromo-7-methylisoquinolin-3-yl) trifluoromethanesulfonate.
What is the SMILES notation for (5-bromo-7-methylisoquinolin-3-yl) trifluoromethanesulfonate?
The canonical SMILES for (5-bromo-7-methylisoquinolin-3-yl) trifluoromethanesulfonate is Cc1cc(Br)c2cc(OS(=O)(=O)C(F)(F)F)ncc2c1.
What is the InChIKey of (5-bromo-7-methylisoquinolin-3-yl) trifluoromethanesulfonate?
The InChIKey is OGJXXLBBDMFHFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7BrF3NO3S/c1-6-2-7-5-16-10(4-8(7)9(12)3-6)19-20(17,18)11(13,14)15/h2-5H,1H3.
What are the key properties of (5-bromo-7-methylisoquinolin-3-yl) trifluoromethanesulfonate?
(5-bromo-7-methylisoquinolin-3-yl) trifluoromethanesulfonate has a molecular weight of 370.15 g/mol, XLogP of 3.53, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-bromo-7-methylisoquinolin-3-yl) trifluoromethanesulfonate is sourced from PubChem (CID 171520491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).