butane-1-sulfonic acid;1H-imidazole;trifluoromethanesulfonic acid

C8H15F3N2O6S2 — CID 175275398

IUPACbutane-1-sulfonic acid;1H-imidazole;trifluoromethanesulfonic acid
SMILESCCCCS(=O)(=O)O.O=S(=O)(O)C(F)(F)F.c1c[nH]cn1
InChIInChI=1S/C4H10O3S.C3H4N2.CHF3O3S/c1-2-3-4-8(5,6)7;1-2-5-3-4-1;2-1(3,4)8(5,6)7/h2-4H2,1H3,(H,5,6,7);1-3H,(H,4,5);(H,5,6,7)
InChIKeyUMHLGKKTNCHKPE-UHFFFAOYSA-N
MW356.34 g/mol
LogP1.48
Rot. Bonds3

About butane-1-sulfonic acid;1H-imidazole;trifluoromethanesulfonic acid

butane-1-sulfonic acid;1H-imidazole;trifluoromethanesulfonic acid (PubChem CID 175275398) has the molecular formula C8H15F3N2O6S2 and a molecular weight of 356.34 g/mol. Its IUPAC name is butane-1-sulfonic acid;1H-imidazole;trifluoromethanesulfonic acid.

Molecular Properties

Compound Namebutane-1-sulfonic acid;1H-imidazole;trifluoromethanesulfonic acid
PubChem CID175275398
Molecular FormulaC8H15F3N2O6S2
Molecular Weight356.34 g/mol
Exact Mass356.03
IUPAC Namebutane-1-sulfonic acid;1H-imidazole;trifluoromethanesulfonic acid
SMILESCCCCS(=O)(=O)O.O=S(=O)(O)C(F)(F)F.c1c[nH]cn1
InChIInChI=1S/C4H10O3S.C3H4N2.CHF3O3S/c1-2-3-4-8(5,6)7;1-2-5-3-4-1;2-1(3,4)8(5,6)7/h2-4H2,1H3,(H,5,6,7);1-3H,(H,4,5);(H,5,6,7)
InChIKeyUMHLGKKTNCHKPE-UHFFFAOYSA-N
XLogP1.48
TPSA137.42 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.34
LogP ≤ 51.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze butane-1-sulfonic acid;1H-imidazole;trifluoromethanesulfonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(3-Butyl-1-imidazolio)-1-butanesulfonic acid triflate
CID 11475374
1-Methylimidazole Bis(trifluoromethanesulfonyl)imide
CID 11660551
Imidazole trifluoromethanesulfonate
CID 9837333
Imidazolium Trifluoromethanesulfonate
CID 15376521
Methanesulfonic acid--1H-imidazole (1/1)
CID 12911075
1-Propylsulfonic-3-methylimidazolium trifluoromethanesulfonate
CID 11291170
Trifluoromethanesulfonic acid--1-butyl-1H-imidazole (1/1)
CID 11391671
1-Sulfobutyl-3-methylimidazolium trifluoromethansulfonate
CID 11451467
1-Methylimidazolium triflate
CID 21903738
Ethylmethylimidazolium bis[(trifluoromethyl)sulfonyl]amide
CID 23118338
1-Butylimidazolium bis(trifluoromethylsulfonyl)imide
CID 87375297
Ethylmethylimidazolium bis(perfluoroethylsulfonyl) amide
CID 87392427

Frequently Asked Questions

What is the IUPAC name of butane-1-sulfonic acid;1H-imidazole;trifluoromethanesulfonic acid?
The IUPAC name of butane-1-sulfonic acid;1H-imidazole;trifluoromethanesulfonic acid (CID 175275398) is butane-1-sulfonic acid;1H-imidazole;trifluoromethanesulfonic acid.
What is the SMILES notation for butane-1-sulfonic acid;1H-imidazole;trifluoromethanesulfonic acid?
The canonical SMILES for butane-1-sulfonic acid;1H-imidazole;trifluoromethanesulfonic acid is CCCCS(=O)(=O)O.O=S(=O)(O)C(F)(F)F.c1c[nH]cn1.
What is the InChIKey of butane-1-sulfonic acid;1H-imidazole;trifluoromethanesulfonic acid?
The InChIKey is UMHLGKKTNCHKPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H10O3S.C3H4N2.CHF3O3S/c1-2-3-4-8(5,6)7;1-2-5-3-4-1;2-1(3,4)8(5,6)7/h2-4H2,1H3,(H,5,6,7);1-3H,(H,4,5);(H,5,6,7).
What are the key properties of butane-1-sulfonic acid;1H-imidazole;trifluoromethanesulfonic acid?
butane-1-sulfonic acid;1H-imidazole;trifluoromethanesulfonic acid has a molecular weight of 356.34 g/mol, XLogP of 1.48, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butane-1-sulfonic acid;1H-imidazole;trifluoromethanesulfonic acid is sourced from PubChem (CID 175275398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).