AFGCZOUMMMXAOH-UHFFFAOYSA-M

C₁₂H₁₀F₃NO₃S — CID 139243494

About AFGCZOUMMMXAOH-UHFFFAOYSA-M

AFGCZOUMMMXAOH-UHFFFAOYSA-M (PubChem CID 139243494) has the molecular formula C₁₂H₁₀F₃NO₃S and a molecular weight of 305.28 g/mol. Its IUPAC name is 1-phenylpyridin-1-ium;trifluoromethanesulfonate.

Molecular Properties

• Compound Name: AFGCZOUMMMXAOH-UHFFFAOYSA-M
• PubChem CID: 139243494
• Molecular Formula: C₁₂H₁₀F₃NO₃S
• Molecular Weight: 305.28 g/mol
• Exact Mass: 305.03
• IUPAC Name: 1-phenylpyridin-1-ium;trifluoromethanesulfonate
• SMILES: O=S(=O)([O-])C(F)(F)F.c1ccc(-[n+]2ccccc2)cc1
• InChI: InChI=1S/C11H10N.CHF3O3S/c1-3-7-11(8-4-1)12-9-5-2-6-10-12;2-1(3,4)8(5,6)7/h1-10H;(H,5,6,7)/q+1;/p-1
• InChIKey: AFGCZOUMMMXAOH-UHFFFAOYSA-M
• XLogP: 2.01
• TPSA: 61.08 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 1
• Heavy Atoms: 20
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	305.28
LogP ≤ 5	2.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of AFGCZOUMMMXAOH-UHFFFAOYSA-M?

The IUPAC name of AFGCZOUMMMXAOH-UHFFFAOYSA-M (CID 139243494) is 1-phenylpyridin-1-ium;trifluoromethanesulfonate.

What is the SMILES notation for AFGCZOUMMMXAOH-UHFFFAOYSA-M?

The canonical SMILES for AFGCZOUMMMXAOH-UHFFFAOYSA-M is O=S(=O)([O-])C(F)(F)F.c1ccc(-[n+]2ccccc2)cc1.

What is the InChIKey of AFGCZOUMMMXAOH-UHFFFAOYSA-M?

The InChIKey is AFGCZOUMMMXAOH-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H10N.CHF3O3S/c1-3-7-11(8-4-1)12-9-5-2-6-10-12;2-1(3,4)8(5,6)7/h1-10H;(H,5,6,7)/q+1;/p-1.

What are the key properties of AFGCZOUMMMXAOH-UHFFFAOYSA-M?

AFGCZOUMMMXAOH-UHFFFAOYSA-M has a molecular weight of 305.28 g/mol, XLogP of 2.01, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for AFGCZOUMMMXAOH-UHFFFAOYSA-M is sourced from PubChem (CID 139243494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 139243494 — identifiers, structure, computed properties (public domain)

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