2-methoxy-4-(trifluoromethyl)pyridine-3-sulfonic acid

C7H6F3NO4S — CID 87929249

IUPAC2-methoxy-4-(trifluoromethyl)pyridine-3-sulfonic acid
SMILESCOc1nccc(C(F)(F)F)c1S(=O)(=O)O
InChIInChI=1S/C7H6F3NO4S/c1-15-6-5(16(12,13)14)4(2-3-11-6)7(8,9)10/h2-3H,1H3,(H,12,13,14)
InChIKeyBLNUCTBWNWYMSQ-UHFFFAOYSA-N
MW257.19 g/mol
LogP1.36
Rot. Bonds2

About 2-methoxy-4-(trifluoromethyl)pyridine-3-sulfonic acid

2-methoxy-4-(trifluoromethyl)pyridine-3-sulfonic acid (PubChem CID 87929249) has the molecular formula C7H6F3NO4S and a molecular weight of 257.19 g/mol. Its IUPAC name is 2-methoxy-4-(trifluoromethyl)pyridine-3-sulfonic acid.

Molecular Properties

Compound Name2-methoxy-4-(trifluoromethyl)pyridine-3-sulfonic acid
PubChem CID87929249
Molecular FormulaC7H6F3NO4S
Molecular Weight257.19 g/mol
Exact Mass257.00
IUPAC Name2-methoxy-4-(trifluoromethyl)pyridine-3-sulfonic acid
SMILESCOc1nccc(C(F)(F)F)c1S(=O)(=O)O
InChIInChI=1S/C7H6F3NO4S/c1-15-6-5(16(12,13)14)4(2-3-11-6)7(8,9)10/h2-3H,1H3,(H,12,13,14)
InChIKeyBLNUCTBWNWYMSQ-UHFFFAOYSA-N
XLogP1.36
TPSA76.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.19
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methoxy-4-(trifluoromethyl)pyridine-3-sulfonic acid?
The IUPAC name of 2-methoxy-4-(trifluoromethyl)pyridine-3-sulfonic acid (CID 87929249) is 2-methoxy-4-(trifluoromethyl)pyridine-3-sulfonic acid.
What is the SMILES notation for 2-methoxy-4-(trifluoromethyl)pyridine-3-sulfonic acid?
The canonical SMILES for 2-methoxy-4-(trifluoromethyl)pyridine-3-sulfonic acid is COc1nccc(C(F)(F)F)c1S(=O)(=O)O.
What is the InChIKey of 2-methoxy-4-(trifluoromethyl)pyridine-3-sulfonic acid?
The InChIKey is BLNUCTBWNWYMSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6F3NO4S/c1-15-6-5(16(12,13)14)4(2-3-11-6)7(8,9)10/h2-3H,1H3,(H,12,13,14).
What are the key properties of 2-methoxy-4-(trifluoromethyl)pyridine-3-sulfonic acid?
2-methoxy-4-(trifluoromethyl)pyridine-3-sulfonic acid has a molecular weight of 257.19 g/mol, XLogP of 1.36, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-4-(trifluoromethyl)pyridine-3-sulfonic acid is sourced from PubChem (CID 87929249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).