4-[3-methyl-2-(trifluoromethyl)benzimidazol-3-ium-1-yl]butane-1-sulfonic acid

C13H16F3N2O3S+ — CID 130215055

IUPAC4-[3-methyl-2-(trifluoromethyl)benzimidazol-3-ium-1-yl]butane-1-sulfonic acid
SMILESC[n+]1c(C(F)(F)F)n(CCCCS(=O)(=O)O)c2ccccc21
InChIInChI=1S/C13H15F3N2O3S/c1-17-10-6-2-3-7-11(10)18(12(17)13(14,15)16)8-4-5-9-22(19,20)21/h2-3,6-7H,4-5,8-9H2,1H3/p+1
InChIKeyINZYTOQBNSNLSP-UHFFFAOYSA-O
MW337.34 g/mol
LogP2.15
Rot. Bonds5

About 4-[3-methyl-2-(trifluoromethyl)benzimidazol-3-ium-1-yl]butane-1-sulfonic acid

4-[3-methyl-2-(trifluoromethyl)benzimidazol-3-ium-1-yl]butane-1-sulfonic acid (PubChem CID 130215055) has the molecular formula C13H16F3N2O3S+ and a molecular weight of 337.34 g/mol. Its IUPAC name is 4-[3-methyl-2-(trifluoromethyl)benzimidazol-3-ium-1-yl]butane-1-sulfonic acid.

Molecular Properties

Compound Name4-[3-methyl-2-(trifluoromethyl)benzimidazol-3-ium-1-yl]butane-1-sulfonic acid
PubChem CID130215055
Molecular FormulaC13H16F3N2O3S+
Molecular Weight337.34 g/mol
Exact Mass337.08
IUPAC Name4-[3-methyl-2-(trifluoromethyl)benzimidazol-3-ium-1-yl]butane-1-sulfonic acid
SMILESC[n+]1c(C(F)(F)F)n(CCCCS(=O)(=O)O)c2ccccc21
InChIInChI=1S/C13H15F3N2O3S/c1-17-10-6-2-3-7-11(10)18(12(17)13(14,15)16)8-4-5-9-22(19,20)21/h2-3,6-7H,4-5,8-9H2,1H3/p+1
InChIKeyINZYTOQBNSNLSP-UHFFFAOYSA-O
XLogP2.15
TPSA63.18 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.34
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-[3-methyl-2-(trifluoromethyl)benzimidazol-3-ium-1-yl]butane-1-sulfonic 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

1-decyl-3-methyl-2-(trifluoromethyl)benzimidazol-3-ium
CID 153338189
1-decyl-3-methyl-2-(trifluoromethyl)benzimidazol-3-ium;methyl sulfate
CID 153338188
4-carbazol-9-ylbutane-1-sulfonic acid
CID 87202884
carbanide;1-[4-(2,3-dimethylbenzimidazol-3-ium-1-yl)butyl]-2,3-dimethylbenzimidazol-3-ium;1-[6-(2,3-dimethylbenzimidazol-3-ium-1-yl)hexyl]-2,3-dimethylbenzimidazol-3-ium;1-[5-(2,3-dimethylbenzimidazol-3-ium-1-yl)pentyl]-2,3-dimethylbenzimidazol-3-ium
CID 163944385
3-[5,6-dichloro-2-[(E,3Z)-3-[5,6-dichloro-1-[4-[2-[(E,3E)-3-[5,6-dichloro-1-methyl-3-(3-sulfopropyl)benzimidazol-2-ylidene]prop-1-enyl]-3-methylbenzimidazol-3-ium-1-yl]butyl]-3-methylbenzimidazol-2-ylidene]prop-1-enyl]-3-methylbenzimidazol-3-ium-1-yl]propane-1-sulfonic acid
CID 20748250
1-(1,3-dimethylbenzimidazol-3-ium-2-yl)sulfanylpropan-2-one;trifluoromethanesulfonate
CID 88506606
4-[2,4-dioxo-3-(4-sulfobutyl)benzo[g]pteridin-10-yl]butane-1-sulfonic acid
CID 132540227
1,3-dimethyl-2-(1,1,2,2,2-pentafluoroethyl)benzimidazol-3-ium iodide
CID 129069540
1-(4-bromobutyl)-2,3-dimethylbenzimidazol-3-ium bromide
CID 166643201
2-iodo-1-methyl-3-octylbenzimidazol-1-ium
CID 135045436
1,3-dimethyl-2-(trifluoromethyl)benzimidazol-3-ium;2-ethyl-N-methylaniline;2,2,2-trifluoroacetate;2,2,2-trifluoroacetic acid
CID 158104445
1,3-dimethyl-2-(trifluoromethyl)benzimidazol-3-ium;hexyl acetate;5-isothiocyanatopentyl acetate;methyl sulfate
CID 159347764

Frequently Asked Questions

What is the IUPAC name of 4-[3-methyl-2-(trifluoromethyl)benzimidazol-3-ium-1-yl]butane-1-sulfonic acid?
The IUPAC name of 4-[3-methyl-2-(trifluoromethyl)benzimidazol-3-ium-1-yl]butane-1-sulfonic acid (CID 130215055) is 4-[3-methyl-2-(trifluoromethyl)benzimidazol-3-ium-1-yl]butane-1-sulfonic acid.
What is the SMILES notation for 4-[3-methyl-2-(trifluoromethyl)benzimidazol-3-ium-1-yl]butane-1-sulfonic acid?
The canonical SMILES for 4-[3-methyl-2-(trifluoromethyl)benzimidazol-3-ium-1-yl]butane-1-sulfonic acid is C[n+]1c(C(F)(F)F)n(CCCCS(=O)(=O)O)c2ccccc21.
What is the InChIKey of 4-[3-methyl-2-(trifluoromethyl)benzimidazol-3-ium-1-yl]butane-1-sulfonic acid?
The InChIKey is INZYTOQBNSNLSP-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H15F3N2O3S/c1-17-10-6-2-3-7-11(10)18(12(17)13(14,15)16)8-4-5-9-22(19,20)21/h2-3,6-7H,4-5,8-9H2,1H3/p+1.
What are the key properties of 4-[3-methyl-2-(trifluoromethyl)benzimidazol-3-ium-1-yl]butane-1-sulfonic acid?
4-[3-methyl-2-(trifluoromethyl)benzimidazol-3-ium-1-yl]butane-1-sulfonic acid has a molecular weight of 337.34 g/mol, XLogP of 2.15, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-methyl-2-(trifluoromethyl)benzimidazol-3-ium-1-yl]butane-1-sulfonic acid is sourced from PubChem (CID 130215055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).