5-(2-chloroethyl)-4-(4-fluorophenyl)-2-methylimidazole-1-sulfonic acid

C12H12ClFN2O3S — CID 172823991

IUPAC5-(2-chloroethyl)-4-(4-fluorophenyl)-2-methylimidazole-1-sulfonic acid
SMILESCc1nc(-c2ccc(F)cc2)c(CCCl)n1S(=O)(=O)O
InChIInChI=1S/C12H12ClFN2O3S/c1-8-15-12(9-2-4-10(14)5-3-9)11(6-7-13)16(8)20(17,18)19/h2-5H,6-7H2,1H3,(H,17,18,19)
InChIKeyUPMDQHCQWKTXJO-UHFFFAOYSA-N
MW318.76 g/mol
LogP2.43
Rot. Bonds4

About 5-(2-chloroethyl)-4-(4-fluorophenyl)-2-methylimidazole-1-sulfonic acid

5-(2-chloroethyl)-4-(4-fluorophenyl)-2-methylimidazole-1-sulfonic acid (PubChem CID 172823991) has the molecular formula C12H12ClFN2O3S and a molecular weight of 318.76 g/mol. Its IUPAC name is 5-(2-chloroethyl)-4-(4-fluorophenyl)-2-methylimidazole-1-sulfonic acid.

Molecular Properties

Compound Name5-(2-chloroethyl)-4-(4-fluorophenyl)-2-methylimidazole-1-sulfonic acid
PubChem CID172823991
Molecular FormulaC12H12ClFN2O3S
Molecular Weight318.76 g/mol
Exact Mass318.02
IUPAC Name5-(2-chloroethyl)-4-(4-fluorophenyl)-2-methylimidazole-1-sulfonic acid
SMILESCc1nc(-c2ccc(F)cc2)c(CCCl)n1S(=O)(=O)O
InChIInChI=1S/C12H12ClFN2O3S/c1-8-15-12(9-2-4-10(14)5-3-9)11(6-7-13)16(8)20(17,18)19/h2-5H,6-7H2,1H3,(H,17,18,19)
InChIKeyUPMDQHCQWKTXJO-UHFFFAOYSA-N
XLogP2.43
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.76
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Cyazofamid
CID 9862076
4,5-Dimethyl-2-phenyl-1H-imidazol-1-OL
CID 5130347
2-(4-Fluorophenyl)-1-hydroxy-4,5-dimethylimidazole
CID 53632239
4-(Chloromethyl)-1,5-dimethyl-2-[4-(trifluoromethyl)phenyl]imidazole
CID 121380085
4-(chloromethyl)-2-(3-fluoro-4-methylphenyl)-5-methyl-1H-imidazole
CID 121389403
4-(2-Chloroethyl)-5-(4-fluorophenyl)-1-sulfanylimidazole
CID 141011787
5-(2-Chloroethyl)-4-(4-fluorophenyl)-1-sulfanylimidazole
CID 141011788
4-(Chloromethyl)-1,5-dimethyl-2-[4-(trifluoromethyl)phenyl]imidazole;hydrochloride
CID 162328853
methyl 5-(2-chloroethyl)-4-(4-fluorophenyl)-1H-imidazole-2-sulfonate
CID 174374800
4-(2-Chloroethyl)-5-(4-fluorophenyl)-2-methylimidazole-1-sulfonic acid
CID 174374801
2-(Chloromethyl)-5-(2-fluorophenyl)-1-propan-2-yl-4-(trifluoromethyl)imidazole
CID 175452311
2-(Chloromethyl)-5-phenyl-1-propan-2-yl-4-(trifluoromethyl)imidazole
CID 175452318

Frequently Asked Questions

What is the IUPAC name of 5-(2-chloroethyl)-4-(4-fluorophenyl)-2-methylimidazole-1-sulfonic acid?
The IUPAC name of 5-(2-chloroethyl)-4-(4-fluorophenyl)-2-methylimidazole-1-sulfonic acid (CID 172823991) is 5-(2-chloroethyl)-4-(4-fluorophenyl)-2-methylimidazole-1-sulfonic acid.
What is the SMILES notation for 5-(2-chloroethyl)-4-(4-fluorophenyl)-2-methylimidazole-1-sulfonic acid?
The canonical SMILES for 5-(2-chloroethyl)-4-(4-fluorophenyl)-2-methylimidazole-1-sulfonic acid is Cc1nc(-c2ccc(F)cc2)c(CCCl)n1S(=O)(=O)O.
What is the InChIKey of 5-(2-chloroethyl)-4-(4-fluorophenyl)-2-methylimidazole-1-sulfonic acid?
The InChIKey is UPMDQHCQWKTXJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClFN2O3S/c1-8-15-12(9-2-4-10(14)5-3-9)11(6-7-13)16(8)20(17,18)19/h2-5H,6-7H2,1H3,(H,17,18,19).
What are the key properties of 5-(2-chloroethyl)-4-(4-fluorophenyl)-2-methylimidazole-1-sulfonic acid?
5-(2-chloroethyl)-4-(4-fluorophenyl)-2-methylimidazole-1-sulfonic acid has a molecular weight of 318.76 g/mol, XLogP of 2.43, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-chloroethyl)-4-(4-fluorophenyl)-2-methylimidazole-1-sulfonic acid is sourced from PubChem (CID 172823991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).