IZHGDIGOSSQJSI-UHFFFAOYSA-M

C₉H₁₅F₃N₂O₃S — CID 158849714

About IZHGDIGOSSQJSI-UHFFFAOYSA-M

IZHGDIGOSSQJSI-UHFFFAOYSA-M (PubChem CID 158849714) has the molecular formula C₉H₁₅F₃N₂O₃S and a molecular weight of 288.29 g/mol. Its IUPAC name is 1-butan-2-yl-3-methylimidazol-3-ium;trifluoromethanesulfonate.

Molecular Properties

• Compound Name: IZHGDIGOSSQJSI-UHFFFAOYSA-M
• PubChem CID: 158849714
• Molecular Formula: C₉H₁₅F₃N₂O₃S
• Molecular Weight: 288.29 g/mol
• Exact Mass: 288.08
• IUPAC Name: 1-butan-2-yl-3-methylimidazol-3-ium;trifluoromethanesulfonate
• SMILES: CCC(C)n1cc[n+](C)c1.O=S(=O)([O-])C(F)(F)F
• InChI: InChI=1S/C8H15N2.CHF3O3S/c1-4-8(2)10-6-5-9(3)7-10;2-1(3,4)8(5,6)7/h5-8H,4H2,1-3H3;(H,5,6,7)/q+1;/p-1
• InChIKey: IZHGDIGOSSQJSI-UHFFFAOYSA-M
• XLogP: 1.34
• TPSA: 66.01 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 18
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	288.29
LogP ≤ 5	1.34
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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 IZHGDIGOSSQJSI-UHFFFAOYSA-M?

The IUPAC name of IZHGDIGOSSQJSI-UHFFFAOYSA-M (CID 158849714) is 1-butan-2-yl-3-methylimidazol-3-ium;trifluoromethanesulfonate.

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

The canonical SMILES for IZHGDIGOSSQJSI-UHFFFAOYSA-M is CCC(C)n1cc[n+](C)c1.O=S(=O)([O-])C(F)(F)F.

What is the InChIKey of IZHGDIGOSSQJSI-UHFFFAOYSA-M?

The InChIKey is IZHGDIGOSSQJSI-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H15N2.CHF3O3S/c1-4-8(2)10-6-5-9(3)7-10;2-1(3,4)8(5,6)7/h5-8H,4H2,1-3H3;(H,5,6,7)/q+1;/p-1.

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

IZHGDIGOSSQJSI-UHFFFAOYSA-M has a molecular weight of 288.29 g/mol, XLogP of 1.34, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for IZHGDIGOSSQJSI-UHFFFAOYSA-M is sourced from PubChem (CID 158849714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 158849714 — identifiers, structure, computed properties (public domain)

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