4-(1-propan-2-ylimidazol-2-yl)butane-2-sulfonic acid;trifluoromethanesulfonic acid

C11H19F3N2O6S2 — CID 175218350

IUPAC4-(1-propan-2-ylimidazol-2-yl)butane-2-sulfonic acid;trifluoromethanesulfonic acid
SMILESCC(C)n1ccnc1CCC(C)S(=O)(=O)O.O=S(=O)(O)C(F)(F)F
InChIInChI=1S/C10H18N2O3S.CHF3O3S/c1-8(2)12-7-6-11-10(12)5-4-9(3)16(13,14)15;2-1(3,4)8(5,6)7/h6-9H,4-5H2,1-3H3,(H,13,14,15);(H,5,6,7)
InChIKeyXKFAFZLGDMMZGP-UHFFFAOYSA-N
MW396.41 g/mol
LogP2.07
Rot. Bonds5

About 4-(1-propan-2-ylimidazol-2-yl)butane-2-sulfonic acid;trifluoromethanesulfonic acid

4-(1-propan-2-ylimidazol-2-yl)butane-2-sulfonic acid;trifluoromethanesulfonic acid (PubChem CID 175218350) has the molecular formula C11H19F3N2O6S2 and a molecular weight of 396.41 g/mol. Its IUPAC name is 4-(1-propan-2-ylimidazol-2-yl)butane-2-sulfonic acid;trifluoromethanesulfonic acid.

Molecular Properties

Compound Name4-(1-propan-2-ylimidazol-2-yl)butane-2-sulfonic acid;trifluoromethanesulfonic acid
PubChem CID175218350
Molecular FormulaC11H19F3N2O6S2
Molecular Weight396.41 g/mol
Exact Mass396.06
IUPAC Name4-(1-propan-2-ylimidazol-2-yl)butane-2-sulfonic acid;trifluoromethanesulfonic acid
SMILESCC(C)n1ccnc1CCC(C)S(=O)(=O)O.O=S(=O)(O)C(F)(F)F
InChIInChI=1S/C10H18N2O3S.CHF3O3S/c1-8(2)12-7-6-11-10(12)5-4-9(3)16(13,14)15;2-1(3,4)8(5,6)7/h6-9H,4-5H2,1-3H3,(H,13,14,15);(H,5,6,7)
InChIKeyXKFAFZLGDMMZGP-UHFFFAOYSA-N
XLogP2.07
TPSA126.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.41
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(1-propan-2-ylimidazol-2-yl)butane-2-sulfonic acid;trifluoromethanesulfonic acid?
The IUPAC name of 4-(1-propan-2-ylimidazol-2-yl)butane-2-sulfonic acid;trifluoromethanesulfonic acid (CID 175218350) is 4-(1-propan-2-ylimidazol-2-yl)butane-2-sulfonic acid;trifluoromethanesulfonic acid.
What is the SMILES notation for 4-(1-propan-2-ylimidazol-2-yl)butane-2-sulfonic acid;trifluoromethanesulfonic acid?
The canonical SMILES for 4-(1-propan-2-ylimidazol-2-yl)butane-2-sulfonic acid;trifluoromethanesulfonic acid is CC(C)n1ccnc1CCC(C)S(=O)(=O)O.O=S(=O)(O)C(F)(F)F.
What is the InChIKey of 4-(1-propan-2-ylimidazol-2-yl)butane-2-sulfonic acid;trifluoromethanesulfonic acid?
The InChIKey is XKFAFZLGDMMZGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N2O3S.CHF3O3S/c1-8(2)12-7-6-11-10(12)5-4-9(3)16(13,14)15;2-1(3,4)8(5,6)7/h6-9H,4-5H2,1-3H3,(H,13,14,15);(H,5,6,7).
What are the key properties of 4-(1-propan-2-ylimidazol-2-yl)butane-2-sulfonic acid;trifluoromethanesulfonic acid?
4-(1-propan-2-ylimidazol-2-yl)butane-2-sulfonic acid;trifluoromethanesulfonic acid has a molecular weight of 396.41 g/mol, XLogP of 2.07, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-propan-2-ylimidazol-2-yl)butane-2-sulfonic acid;trifluoromethanesulfonic acid is sourced from PubChem (CID 175218350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).