add triflate anion

KingsburyLab · Jul 20, 2024 · 4f9b41f · 4f9b41f
1 parent e93b398
commit 4f9b41f
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diff --git a/src/pyEQL/utils.py b/src/pyEQL/utils.py
@@ -106,6 +106,9 @@ def standardize_formula(formula: str):
     # oxalate
     elif sform == "CO2[-1]":
         sform = "C2O4[-2]"
+    # triflate
+    elif sform == "CS(OF)3[-1]":
+        sform = "CF3SO3[-1]"
     # haloacetic acids of F, Cl, Br, I
     elif sform == "C2Cl3O2[-1]":
         sform = "CCl3COO[-1]"

diff --git a/tests/test_utils.py b/tests/test_utils.py
@@ -34,6 +34,7 @@ def test_standardize_formula():
     assert standardize_formula("H3PO4") == "H3PO4(aq)"
     assert standardize_formula("H2SO4") == "H2SO4(aq)"
     assert standardize_formula("HClO4") == "HClO4(aq)"
+    assert standardize_formula("CF3SO3-") == "CF3SO3[-1]"
     # superscripts, subscripts, and permuted sign/charge number
     assert standardize_formula("PO₄³⁻") == "PO4[-3]"
     assert standardize_formula("Co²⁺") == "Co[+2]"