XXLRCYCDSGPXRO-UHFFFAOYSA-N

C₁₂H₁₃F₃N₂O₅S — CID 141202988

About XXLRCYCDSGPXRO-UHFFFAOYSA-N

XXLRCYCDSGPXRO-UHFFFAOYSA-N (PubChem CID 141202988) has the molecular formula C₁₂H₁₃F₃N₂O₅S and a molecular weight of 354.31 g/mol. Its IUPAC name is (4-carboxy-3-cyanophenyl)-trimethylazanium;trifluoromethanesulfonate.

Molecular Properties

• Compound Name: XXLRCYCDSGPXRO-UHFFFAOYSA-N
• PubChem CID: 141202988
• Molecular Formula: C₁₂H₁₃F₃N₂O₅S
• Molecular Weight: 354.31 g/mol
• Exact Mass: 354.05
• IUPAC Name: (4-carboxy-3-cyanophenyl)-trimethylazanium;trifluoromethanesulfonate
• SMILES: C[N+](C)(C)c1ccc(C(=O)O)c(C#N)c1.O=S(=O)([O-])C(F)(F)F
• InChI: InChI=1S/C11H12N2O2.CHF3O3S/c1-13(2,3)9-4-5-10(11(14)15)8(6-9)7-12;2-1(3,4)8(5,6)7/h4-6H,1-3H3;(H,5,6,7)
• InChIKey: XXLRCYCDSGPXRO-UHFFFAOYSA-N
• XLogP: 1.50
• TPSA: 118.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	354.31
LogP ≤ 5	1.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_2', '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 XXLRCYCDSGPXRO-UHFFFAOYSA-N?

The IUPAC name of XXLRCYCDSGPXRO-UHFFFAOYSA-N (CID 141202988) is (4-carboxy-3-cyanophenyl)-trimethylazanium;trifluoromethanesulfonate.

What is the SMILES notation for XXLRCYCDSGPXRO-UHFFFAOYSA-N?

The canonical SMILES for XXLRCYCDSGPXRO-UHFFFAOYSA-N is C[N+](C)(C)c1ccc(C(=O)O)c(C#N)c1.O=S(=O)([O-])C(F)(F)F.

What is the InChIKey of XXLRCYCDSGPXRO-UHFFFAOYSA-N?

The InChIKey is XXLRCYCDSGPXRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O2.CHF3O3S/c1-13(2,3)9-4-5-10(11(14)15)8(6-9)7-12;2-1(3,4)8(5,6)7/h4-6H,1-3H3;(H,5,6,7).

What are the key properties of XXLRCYCDSGPXRO-UHFFFAOYSA-N?

XXLRCYCDSGPXRO-UHFFFAOYSA-N has a molecular weight of 354.31 g/mol, XLogP of 1.50, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for XXLRCYCDSGPXRO-UHFFFAOYSA-N is sourced from PubChem (CID 141202988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 141202988 — identifiers, structure, computed properties (public domain)

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