1-ethyl-2-(trifluoromethyl)imidazole-4-sulfonic acid

C6H7F3N2O3S — CID 172814025

IUPAC1-ethyl-2-(trifluoromethyl)imidazole-4-sulfonic acid
SMILESCCn1cc(S(=O)(=O)O)nc1C(F)(F)F
InChIInChI=1S/C6H7F3N2O3S/c1-2-11-3-4(15(12,13)14)10-5(11)6(7,8)9/h3H,2H2,1H3,(H,12,13,14)
InChIKeySONSRECMOGRVTF-UHFFFAOYSA-N
MW244.19 g/mol
LogP1.17
Rot. Bonds2

About 1-ethyl-2-(trifluoromethyl)imidazole-4-sulfonic acid

1-ethyl-2-(trifluoromethyl)imidazole-4-sulfonic acid (PubChem CID 172814025) has the molecular formula C6H7F3N2O3S and a molecular weight of 244.19 g/mol. Its IUPAC name is 1-ethyl-2-(trifluoromethyl)imidazole-4-sulfonic acid.

Molecular Properties

Compound Name1-ethyl-2-(trifluoromethyl)imidazole-4-sulfonic acid
PubChem CID172814025
Molecular FormulaC6H7F3N2O3S
Molecular Weight244.19 g/mol
Exact Mass244.01
IUPAC Name1-ethyl-2-(trifluoromethyl)imidazole-4-sulfonic acid
SMILESCCn1cc(S(=O)(=O)O)nc1C(F)(F)F
InChIInChI=1S/C6H7F3N2O3S/c1-2-11-3-4(15(12,13)14)10-5(11)6(7,8)9/h3H,2H2,1H3,(H,12,13,14)
InChIKeySONSRECMOGRVTF-UHFFFAOYSA-N
XLogP1.17
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.19
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-methyl-1H-imidazole-4-sulfonamide
CID 2736885
1-Ethyl-2,3-dimethylimidazolium triflate
CID 16210995
1,2-Dimethylimidazole-4-sulfonyl chloride
CID 2736256
1-methyl-1H-imidazole-4-sulfonyl chloride
CID 2736887
1,2-dimethyl-1H-imidazole-5-sulfonyl chloride
CID 2736258
1-methyl-1H-imidazole-5-sulfonyl chloride
CID 2736888
1,2-dimethyl-1H-imidazole-4-sulfonamide
CID 2758563
1-methyl-1H-imidazole-5-sulfonamide
CID 18971486
N,N,1-trimethyl-1H-imidazole-4-sulfonamide
CID 47002931
1-methyl-2-(propan-2-yl)-1H-imidazole-5-sulfonyl chloride
CID 129980896
1-methyl-1H-imidazole-5-sulfonic acid hydrochloride
CID 137964210
1,2,3-Trimethylimidazolium trifluoromethanesulfonate
CID 16211096

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-(trifluoromethyl)imidazole-4-sulfonic acid?
The IUPAC name of 1-ethyl-2-(trifluoromethyl)imidazole-4-sulfonic acid (CID 172814025) is 1-ethyl-2-(trifluoromethyl)imidazole-4-sulfonic acid.
What is the SMILES notation for 1-ethyl-2-(trifluoromethyl)imidazole-4-sulfonic acid?
The canonical SMILES for 1-ethyl-2-(trifluoromethyl)imidazole-4-sulfonic acid is CCn1cc(S(=O)(=O)O)nc1C(F)(F)F.
What is the InChIKey of 1-ethyl-2-(trifluoromethyl)imidazole-4-sulfonic acid?
The InChIKey is SONSRECMOGRVTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7F3N2O3S/c1-2-11-3-4(15(12,13)14)10-5(11)6(7,8)9/h3H,2H2,1H3,(H,12,13,14).
What are the key properties of 1-ethyl-2-(trifluoromethyl)imidazole-4-sulfonic acid?
1-ethyl-2-(trifluoromethyl)imidazole-4-sulfonic acid has a molecular weight of 244.19 g/mol, XLogP of 1.17, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-(trifluoromethyl)imidazole-4-sulfonic acid is sourced from PubChem (CID 172814025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).