4-(3-methyl-1H-imidazol-3-ium-2-yl)butane-2-sulfonic acid;trifluoromethanesulfonate

C9H15F3N2O6S2 — CID 162349297

IUPAC4-(3-methyl-1H-imidazol-3-ium-2-yl)butane-2-sulfonic acid;trifluoromethanesulfonate
SMILESCC(CCc1[nH]cc[n+]1C)S(=O)(=O)O.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C8H14N2O3S.CHF3O3S/c1-7(14(11,12)13)3-4-8-9-5-6-10(8)2;2-1(3,4)8(5,6)7/h5-7H,3-4H2,1-2H3,(H,11,12,13);(H,5,6,7)
InChIKeyRDAWNADEGGSGFT-UHFFFAOYSA-N
MW368.36 g/mol
LogP0.10
Rot. Bonds4

About 4-(3-methyl-1H-imidazol-3-ium-2-yl)butane-2-sulfonic acid;trifluoromethanesulfonate

4-(3-methyl-1H-imidazol-3-ium-2-yl)butane-2-sulfonic acid;trifluoromethanesulfonate (PubChem CID 162349297) has the molecular formula C9H15F3N2O6S2 and a molecular weight of 368.36 g/mol. Its IUPAC name is 4-(3-methyl-1H-imidazol-3-ium-2-yl)butane-2-sulfonic acid;trifluoromethanesulfonate.

Molecular Properties

Compound Name4-(3-methyl-1H-imidazol-3-ium-2-yl)butane-2-sulfonic acid;trifluoromethanesulfonate
PubChem CID162349297
Molecular FormulaC9H15F3N2O6S2
Molecular Weight368.36 g/mol
Exact Mass368.03
IUPAC Name4-(3-methyl-1H-imidazol-3-ium-2-yl)butane-2-sulfonic acid;trifluoromethanesulfonate
SMILESCC(CCc1[nH]cc[n+]1C)S(=O)(=O)O.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C8H14N2O3S.CHF3O3S/c1-7(14(11,12)13)3-4-8-9-5-6-10(8)2;2-1(3,4)8(5,6)7/h5-7H,3-4H2,1-2H3,(H,11,12,13);(H,5,6,7)
InChIKeyRDAWNADEGGSGFT-UHFFFAOYSA-N
XLogP0.10
TPSA131.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.36
LogP ≤ 50.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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'}

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Frequently Asked Questions

What is the IUPAC name of 4-(3-methyl-1H-imidazol-3-ium-2-yl)butane-2-sulfonic acid;trifluoromethanesulfonate?
The IUPAC name of 4-(3-methyl-1H-imidazol-3-ium-2-yl)butane-2-sulfonic acid;trifluoromethanesulfonate (CID 162349297) is 4-(3-methyl-1H-imidazol-3-ium-2-yl)butane-2-sulfonic acid;trifluoromethanesulfonate.
What is the SMILES notation for 4-(3-methyl-1H-imidazol-3-ium-2-yl)butane-2-sulfonic acid;trifluoromethanesulfonate?
The canonical SMILES for 4-(3-methyl-1H-imidazol-3-ium-2-yl)butane-2-sulfonic acid;trifluoromethanesulfonate is CC(CCc1[nH]cc[n+]1C)S(=O)(=O)O.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of 4-(3-methyl-1H-imidazol-3-ium-2-yl)butane-2-sulfonic acid;trifluoromethanesulfonate?
The InChIKey is RDAWNADEGGSGFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N2O3S.CHF3O3S/c1-7(14(11,12)13)3-4-8-9-5-6-10(8)2;2-1(3,4)8(5,6)7/h5-7H,3-4H2,1-2H3,(H,11,12,13);(H,5,6,7).
What are the key properties of 4-(3-methyl-1H-imidazol-3-ium-2-yl)butane-2-sulfonic acid;trifluoromethanesulfonate?
4-(3-methyl-1H-imidazol-3-ium-2-yl)butane-2-sulfonic acid;trifluoromethanesulfonate has a molecular weight of 368.36 g/mol, XLogP of 0.10, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methyl-1H-imidazol-3-ium-2-yl)butane-2-sulfonic acid;trifluoromethanesulfonate is sourced from PubChem (CID 162349297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).