3-[2-methyl-5-(trifluoromethyl)-3H-benzimidazol-1-ium-1-yl]pentane-1-sulfonate

C14H17F3N2O3S — CID 171931505

IUPAC3-[2-methyl-5-(trifluoromethyl)-3H-benzimidazol-1-ium-1-yl]pentane-1-sulfonate
SMILESCCC(CCS(=O)(=O)[O-])[n+]1c(C)[nH]c2cc(C(F)(F)F)ccc21
InChIInChI=1S/C14H17F3N2O3S/c1-3-11(6-7-23(20,21)22)19-9(2)18-12-8-10(14(15,16)17)4-5-13(12)19/h4-5,8,11H,3,6-7H2,1-2H3,(H,20,21,22)
InChIKeyDKWPPNDJDODWSU-UHFFFAOYSA-N
MW350.36 g/mol
LogP2.67
Rot. Bonds5

About 3-[2-methyl-5-(trifluoromethyl)-3H-benzimidazol-1-ium-1-yl]pentane-1-sulfonate

3-[2-methyl-5-(trifluoromethyl)-3H-benzimidazol-1-ium-1-yl]pentane-1-sulfonate (PubChem CID 171931505) has the molecular formula C14H17F3N2O3S and a molecular weight of 350.36 g/mol. Its IUPAC name is 3-[2-methyl-5-(trifluoromethyl)-3H-benzimidazol-1-ium-1-yl]pentane-1-sulfonate.

Molecular Properties

Compound Name3-[2-methyl-5-(trifluoromethyl)-3H-benzimidazol-1-ium-1-yl]pentane-1-sulfonate
PubChem CID171931505
Molecular FormulaC14H17F3N2O3S
Molecular Weight350.36 g/mol
Exact Mass350.09
IUPAC Name3-[2-methyl-5-(trifluoromethyl)-3H-benzimidazol-1-ium-1-yl]pentane-1-sulfonate
SMILESCCC(CCS(=O)(=O)[O-])[n+]1c(C)[nH]c2cc(C(F)(F)F)ccc21
InChIInChI=1S/C14H17F3N2O3S/c1-3-11(6-7-23(20,21)22)19-9(2)18-12-8-10(14(15,16)17)4-5-13(12)19/h4-5,8,11H,3,6-7H2,1-2H3,(H,20,21,22)
InChIKeyDKWPPNDJDODWSU-UHFFFAOYSA-N
XLogP2.67
TPSA76.87 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.36
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methanol;6-(trifluoromethyl)-1H-benzimidazole-2-sulfonic acid
CID 144728382
3-[2-methyl-3-prop-2-ynyl-6-(trifluoromethyl)benzimidazol-3-ium-1-yl]propane-1-sulfonate
CID 139803360
3-ethyl-5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]pentan-1-amine
CID 81455685
1-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]ethanone
CID 67378249
1-(3-bromopentyl)-2-methyl-4-(trifluoromethyl)benzene
CID 102756185
[2-chloro-5-(trifluoromethyl)phenyl]methanesulfonate
CID 59623726
2-(3-methylpyridin-1-ium-1-yl)-6-(trifluoromethyl)-1H-benzimidazole
CID 57123455
2-[2-methyl-5-(trifluoromethyl)-1H-indol-3-yl]acetic acid
CID 22490524
2-(ethoxymethyl)-6-(trifluoromethyl)-1H-benzimidazole
CID 81455926
1-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]ethanamine
CID 69314916
1-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]ethanol
CID 604588
2-(3,5-dimethylphenyl)-6-(trifluoromethyl)-1H-benzimidazole
CID 81455089

Frequently Asked Questions

What is the IUPAC name of 3-[2-methyl-5-(trifluoromethyl)-3H-benzimidazol-1-ium-1-yl]pentane-1-sulfonate?
The IUPAC name of 3-[2-methyl-5-(trifluoromethyl)-3H-benzimidazol-1-ium-1-yl]pentane-1-sulfonate (CID 171931505) is 3-[2-methyl-5-(trifluoromethyl)-3H-benzimidazol-1-ium-1-yl]pentane-1-sulfonate.
What is the SMILES notation for 3-[2-methyl-5-(trifluoromethyl)-3H-benzimidazol-1-ium-1-yl]pentane-1-sulfonate?
The canonical SMILES for 3-[2-methyl-5-(trifluoromethyl)-3H-benzimidazol-1-ium-1-yl]pentane-1-sulfonate is CCC(CCS(=O)(=O)[O-])[n+]1c(C)[nH]c2cc(C(F)(F)F)ccc21.
What is the InChIKey of 3-[2-methyl-5-(trifluoromethyl)-3H-benzimidazol-1-ium-1-yl]pentane-1-sulfonate?
The InChIKey is DKWPPNDJDODWSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F3N2O3S/c1-3-11(6-7-23(20,21)22)19-9(2)18-12-8-10(14(15,16)17)4-5-13(12)19/h4-5,8,11H,3,6-7H2,1-2H3,(H,20,21,22).
What are the key properties of 3-[2-methyl-5-(trifluoromethyl)-3H-benzimidazol-1-ium-1-yl]pentane-1-sulfonate?
3-[2-methyl-5-(trifluoromethyl)-3H-benzimidazol-1-ium-1-yl]pentane-1-sulfonate has a molecular weight of 350.36 g/mol, XLogP of 2.67, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-methyl-5-(trifluoromethyl)-3H-benzimidazol-1-ium-1-yl]pentane-1-sulfonate is sourced from PubChem (CID 171931505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).