butane-1-sulfonic acid;2-methyl-1H-imidazole;trifluoromethanesulfonic acid

C9H17F3N2O6S2 — CID 175102689

IUPACbutane-1-sulfonic acid;2-methyl-1H-imidazole;trifluoromethanesulfonic acid
SMILESCCCCS(=O)(=O)O.Cc1ncc[nH]1.O=S(=O)(O)C(F)(F)F
InChIInChI=1S/C4H6N2.C4H10O3S.CHF3O3S/c1-4-5-2-3-6-4;1-2-3-4-8(5,6)7;2-1(3,4)8(5,6)7/h2-3H,1H3,(H,5,6);2-4H2,1H3,(H,5,6,7);(H,5,6,7)
InChIKeyTYCVNZFOGNQYLT-UHFFFAOYSA-N
MW370.37 g/mol
LogP1.79
Rot. Bonds3

About butane-1-sulfonic acid;2-methyl-1H-imidazole;trifluoromethanesulfonic acid

butane-1-sulfonic acid;2-methyl-1H-imidazole;trifluoromethanesulfonic acid (PubChem CID 175102689) has the molecular formula C9H17F3N2O6S2 and a molecular weight of 370.37 g/mol. Its IUPAC name is butane-1-sulfonic acid;2-methyl-1H-imidazole;trifluoromethanesulfonic acid.

Molecular Properties

Compound Namebutane-1-sulfonic acid;2-methyl-1H-imidazole;trifluoromethanesulfonic acid
PubChem CID175102689
Molecular FormulaC9H17F3N2O6S2
Molecular Weight370.37 g/mol
Exact Mass370.05
IUPAC Namebutane-1-sulfonic acid;2-methyl-1H-imidazole;trifluoromethanesulfonic acid
SMILESCCCCS(=O)(=O)O.Cc1ncc[nH]1.O=S(=O)(O)C(F)(F)F
InChIInChI=1S/C4H6N2.C4H10O3S.CHF3O3S/c1-4-5-2-3-6-4;1-2-3-4-8(5,6)7;2-1(3,4)8(5,6)7/h2-3H,1H3,(H,5,6);2-4H2,1H3,(H,5,6,7);(H,5,6,7)
InChIKeyTYCVNZFOGNQYLT-UHFFFAOYSA-N
XLogP1.79
TPSA137.42 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.37
LogP ≤ 51.79
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;2-methyl-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

Frequently Asked Questions

What is the IUPAC name of butane-1-sulfonic acid;2-methyl-1H-imidazole;trifluoromethanesulfonic acid?
The IUPAC name of butane-1-sulfonic acid;2-methyl-1H-imidazole;trifluoromethanesulfonic acid (CID 175102689) is butane-1-sulfonic acid;2-methyl-1H-imidazole;trifluoromethanesulfonic acid.
What is the SMILES notation for butane-1-sulfonic acid;2-methyl-1H-imidazole;trifluoromethanesulfonic acid?
The canonical SMILES for butane-1-sulfonic acid;2-methyl-1H-imidazole;trifluoromethanesulfonic acid is CCCCS(=O)(=O)O.Cc1ncc[nH]1.O=S(=O)(O)C(F)(F)F.
What is the InChIKey of butane-1-sulfonic acid;2-methyl-1H-imidazole;trifluoromethanesulfonic acid?
The InChIKey is TYCVNZFOGNQYLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6N2.C4H10O3S.CHF3O3S/c1-4-5-2-3-6-4;1-2-3-4-8(5,6)7;2-1(3,4)8(5,6)7/h2-3H,1H3,(H,5,6);2-4H2,1H3,(H,5,6,7);(H,5,6,7).
What are the key properties of butane-1-sulfonic acid;2-methyl-1H-imidazole;trifluoromethanesulfonic acid?
butane-1-sulfonic acid;2-methyl-1H-imidazole;trifluoromethanesulfonic acid has a molecular weight of 370.37 g/mol, XLogP of 1.79, 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;2-methyl-1H-imidazole;trifluoromethanesulfonic acid is sourced from PubChem (CID 175102689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).