butane-1-sulfonate;(3-methyl-1H-imidazol-3-ium-4-yl) trifluoromethanesulfonate

C9H15F3N2O6S2 — CID 87643869

IUPACbutane-1-sulfonate;(3-methyl-1H-imidazol-3-ium-4-yl) trifluoromethanesulfonate
SMILESCCCCS(=O)(=O)[O-].C[n+]1c[nH]cc1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C5H5F3N2O3S.C4H10O3S/c1-10-3-9-2-4(10)13-14(11,12)5(6,7)8;1-2-3-4-8(5,6)7/h2-3H,1H3;2-4H2,1H3,(H,5,6,7)
InChIKeyATVMNDQPRGLMAP-UHFFFAOYSA-N
MW368.36 g/mol
LogP0.40
Rot. Bonds5

About butane-1-sulfonate;(3-methyl-1H-imidazol-3-ium-4-yl) trifluoromethanesulfonate

butane-1-sulfonate;(3-methyl-1H-imidazol-3-ium-4-yl) trifluoromethanesulfonate (PubChem CID 87643869) has the molecular formula C9H15F3N2O6S2 and a molecular weight of 368.36 g/mol. Its IUPAC name is butane-1-sulfonate;(3-methyl-1H-imidazol-3-ium-4-yl) trifluoromethanesulfonate.

Molecular Properties

Compound Namebutane-1-sulfonate;(3-methyl-1H-imidazol-3-ium-4-yl) trifluoromethanesulfonate
PubChem CID87643869
Molecular FormulaC9H15F3N2O6S2
Molecular Weight368.36 g/mol
Exact Mass368.03
IUPAC Namebutane-1-sulfonate;(3-methyl-1H-imidazol-3-ium-4-yl) trifluoromethanesulfonate
SMILESCCCCS(=O)(=O)[O-].C[n+]1c[nH]cc1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C5H5F3N2O3S.C4H10O3S/c1-10-3-9-2-4(10)13-14(11,12)5(6,7)8;1-2-3-4-8(5,6)7/h2-3H,1H3;2-4H2,1H3,(H,5,6,7)
InChIKeyATVMNDQPRGLMAP-UHFFFAOYSA-N
XLogP0.40
TPSA120.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.36
LogP ≤ 50.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

2-ethyl-4-methoxy-3-methyl-1H-imidazol-3-ium;trifluoromethanesulfonate
CID 118061939
4-methoxy-3-methyl-2-propyl-1H-imidazol-3-ium;trifluoromethanesulfonate
CID 118062750
butane-1-sulfonate;3-methyl-1H-imidazol-3-ium;trifluoromethanesulfonic acid
CID 130475974
1H-imidazol-5-yl trifluoromethanesulfonate
CID 149996336
butane-1-sulfonic acid;3-methyl-1H-imidazol-3-ium;trifluoromethanesulfonate
CID 158418946
3-methyl-1H-imidazol-3-ium;propane-1-sulfonic acid;2,2,2-trifluoroacetate
CID 172825538
butane-1-sulfonic acid;1H-imidazole;trifluoromethanesulfonic acid
CID 175275398
(3-methyl-1H-imidazol-3-ium-4-yl) trifluoromethanesulfonate
CID 87643870
3-methyl-1H-imidazol-3-ium;1,1,1,2-tetrafluorobutane-2-sulfonate
CID 159339161

Frequently Asked Questions

What is the IUPAC name of butane-1-sulfonate;(3-methyl-1H-imidazol-3-ium-4-yl) trifluoromethanesulfonate?
The IUPAC name of butane-1-sulfonate;(3-methyl-1H-imidazol-3-ium-4-yl) trifluoromethanesulfonate (CID 87643869) is butane-1-sulfonate;(3-methyl-1H-imidazol-3-ium-4-yl) trifluoromethanesulfonate.
What is the SMILES notation for butane-1-sulfonate;(3-methyl-1H-imidazol-3-ium-4-yl) trifluoromethanesulfonate?
The canonical SMILES for butane-1-sulfonate;(3-methyl-1H-imidazol-3-ium-4-yl) trifluoromethanesulfonate is CCCCS(=O)(=O)[O-].C[n+]1c[nH]cc1OS(=O)(=O)C(F)(F)F.
What is the InChIKey of butane-1-sulfonate;(3-methyl-1H-imidazol-3-ium-4-yl) trifluoromethanesulfonate?
The InChIKey is ATVMNDQPRGLMAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5F3N2O3S.C4H10O3S/c1-10-3-9-2-4(10)13-14(11,12)5(6,7)8;1-2-3-4-8(5,6)7/h2-3H,1H3;2-4H2,1H3,(H,5,6,7).
What are the key properties of butane-1-sulfonate;(3-methyl-1H-imidazol-3-ium-4-yl) trifluoromethanesulfonate?
butane-1-sulfonate;(3-methyl-1H-imidazol-3-ium-4-yl) trifluoromethanesulfonate has a molecular weight of 368.36 g/mol, XLogP of 0.40, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butane-1-sulfonate;(3-methyl-1H-imidazol-3-ium-4-yl) trifluoromethanesulfonate is sourced from PubChem (CID 87643869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).