butane-1-sulfonic acid;3-methyl-1H-imidazol-3-ium;trifluoromethanesulfonate

C9H17F3N2O6S2 — CID 158418946

IUPACbutane-1-sulfonic acid;3-methyl-1H-imidazol-3-ium;trifluoromethanesulfonate
SMILESCCCCS(=O)(=O)O.C[n+]1cc[nH]c1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C4H6N2.C4H10O3S.CHF3O3S/c1-6-3-2-5-4-6;1-2-3-4-8(5,6)7;2-1(3,4)8(5,6)7/h2-4H,1H3;2-4H2,1H3,(H,5,6,7);(H,5,6,7)
InChIKeyHAGDPISCBCZZKI-UHFFFAOYSA-N
MW370.37 g/mol
LogP0.56
Rot. Bonds3

About butane-1-sulfonic acid;3-methyl-1H-imidazol-3-ium;trifluoromethanesulfonate

butane-1-sulfonic acid;3-methyl-1H-imidazol-3-ium;trifluoromethanesulfonate (PubChem CID 158418946) has the molecular formula C9H17F3N2O6S2 and a molecular weight of 370.37 g/mol. Its IUPAC name is butane-1-sulfonic acid;3-methyl-1H-imidazol-3-ium;trifluoromethanesulfonate.

Molecular Properties

Compound Namebutane-1-sulfonic acid;3-methyl-1H-imidazol-3-ium;trifluoromethanesulfonate
PubChem CID158418946
Molecular FormulaC9H17F3N2O6S2
Molecular Weight370.37 g/mol
Exact Mass370.05
IUPAC Namebutane-1-sulfonic acid;3-methyl-1H-imidazol-3-ium;trifluoromethanesulfonate
SMILESCCCCS(=O)(=O)O.C[n+]1cc[nH]c1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C4H6N2.C4H10O3S.CHF3O3S/c1-6-3-2-5-4-6;1-2-3-4-8(5,6)7;2-1(3,4)8(5,6)7/h2-4H,1H3;2-4H2,1H3,(H,5,6,7);(H,5,6,7)
InChIKeyHAGDPISCBCZZKI-UHFFFAOYSA-N
XLogP0.56
TPSA131.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.37
LogP ≤ 50.56
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 butane-1-sulfonic acid;3-methyl-1H-imidazol-3-ium;trifluoromethanesulfonate?
The IUPAC name of butane-1-sulfonic acid;3-methyl-1H-imidazol-3-ium;trifluoromethanesulfonate (CID 158418946) is butane-1-sulfonic acid;3-methyl-1H-imidazol-3-ium;trifluoromethanesulfonate.
What is the SMILES notation for butane-1-sulfonic acid;3-methyl-1H-imidazol-3-ium;trifluoromethanesulfonate?
The canonical SMILES for butane-1-sulfonic acid;3-methyl-1H-imidazol-3-ium;trifluoromethanesulfonate is CCCCS(=O)(=O)O.C[n+]1cc[nH]c1.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of butane-1-sulfonic acid;3-methyl-1H-imidazol-3-ium;trifluoromethanesulfonate?
The InChIKey is HAGDPISCBCZZKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6N2.C4H10O3S.CHF3O3S/c1-6-3-2-5-4-6;1-2-3-4-8(5,6)7;2-1(3,4)8(5,6)7/h2-4H,1H3;2-4H2,1H3,(H,5,6,7);(H,5,6,7).
What are the key properties of butane-1-sulfonic acid;3-methyl-1H-imidazol-3-ium;trifluoromethanesulfonate?
butane-1-sulfonic acid;3-methyl-1H-imidazol-3-ium;trifluoromethanesulfonate has a molecular weight of 370.37 g/mol, XLogP of 0.56, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butane-1-sulfonic acid;3-methyl-1H-imidazol-3-ium;trifluoromethanesulfonate is sourced from PubChem (CID 158418946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).