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'}

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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).