5-(4-chlorophenyl)-1-methyl-2-methylsulfonylimidazole-4-carboxylic acid

C12H11ClN2O4S — CID 117224873

IUPAC5-(4-chlorophenyl)-1-methyl-2-methylsulfonylimidazole-4-carboxylic acid
SMILESCn1c(S(C)(=O)=O)nc(C(=O)O)c1-c1ccc(Cl)cc1
InChIInChI=1S/C12H11ClN2O4S/c1-15-10(7-3-5-8(13)6-4-7)9(11(16)17)14-12(15)20(2,18)19/h3-6H,1-2H3,(H,16,17)
InChIKeyOEZIKAYHULPZTO-UHFFFAOYSA-N
MW314.75 g/mol
LogP1.84
Rot. Bonds3

About 5-(4-chlorophenyl)-1-methyl-2-methylsulfonylimidazole-4-carboxylic acid

5-(4-chlorophenyl)-1-methyl-2-methylsulfonylimidazole-4-carboxylic acid (PubChem CID 117224873) has the molecular formula C12H11ClN2O4S and a molecular weight of 314.75 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-1-methyl-2-methylsulfonylimidazole-4-carboxylic acid.

Molecular Properties

Compound Name5-(4-chlorophenyl)-1-methyl-2-methylsulfonylimidazole-4-carboxylic acid
PubChem CID117224873
Molecular FormulaC12H11ClN2O4S
Molecular Weight314.75 g/mol
Exact Mass314.01
IUPAC Name5-(4-chlorophenyl)-1-methyl-2-methylsulfonylimidazole-4-carboxylic acid
SMILESCn1c(S(C)(=O)=O)nc(C(=O)O)c1-c1ccc(Cl)cc1
InChIInChI=1S/C12H11ClN2O4S/c1-15-10(7-3-5-8(13)6-4-7)9(11(16)17)14-12(15)20(2,18)19/h3-6H,1-2H3,(H,16,17)
InChIKeyOEZIKAYHULPZTO-UHFFFAOYSA-N
XLogP1.84
TPSA89.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.75
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-methyl-2-methylsulfonyl-5-phenylimidazole-4-carboxylic acid
CID 117224860
5-(3-methoxyphenyl)-1-methyl-2-methylsulfonylimidazole-4-carboxylic acid
CID 117224865
1,5-bis(4-chlorophenyl)-4-methylpyrazole-3-carboxylic acid
CID 66641410
5-(4-chlorophenyl)-6-(4-methylphenyl)pyrazine-2,3-dicarboxylic acid
CID 69141126
4-(4-chlorophenyl)-1-methylpyrazole-3-carboxylic acid
CID 83647480
5-(4-methoxyphenyl)-1-methyl-2-methylsulfanylimidazole-4-carboxylic acid
CID 117224932
4-amino-5-(4-chlorophenyl)-1,2-dimethylpyrrole-3-carboxylic acid
CID 28805977
4-chloro-1-methyl-5-(4-methylphenyl)pyrazole-3-carboxylic acid
CID 83727512
1,5-bis(4-chlorophenyl)-4-methoxypyrazole-3-carboxylic acid
CID 66862655
3-chloro-6-(4-chlorophenyl)-5-fluoropyridine-2-carboxylic acid
CID 141310101
2-(4-chlorophenyl)-5-methyl-1,3-oxazole-4-carboxylic acid
CID 4961939
N-[4-benzyl-5-(4-chlorophenyl)-1-methylimidazol-2-yl]-4-chlorobenzamide
CID 126744129

Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)-1-methyl-2-methylsulfonylimidazole-4-carboxylic acid?
The IUPAC name of 5-(4-chlorophenyl)-1-methyl-2-methylsulfonylimidazole-4-carboxylic acid (CID 117224873) is 5-(4-chlorophenyl)-1-methyl-2-methylsulfonylimidazole-4-carboxylic acid.
What is the SMILES notation for 5-(4-chlorophenyl)-1-methyl-2-methylsulfonylimidazole-4-carboxylic acid?
The canonical SMILES for 5-(4-chlorophenyl)-1-methyl-2-methylsulfonylimidazole-4-carboxylic acid is Cn1c(S(C)(=O)=O)nc(C(=O)O)c1-c1ccc(Cl)cc1.
What is the InChIKey of 5-(4-chlorophenyl)-1-methyl-2-methylsulfonylimidazole-4-carboxylic acid?
The InChIKey is OEZIKAYHULPZTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClN2O4S/c1-15-10(7-3-5-8(13)6-4-7)9(11(16)17)14-12(15)20(2,18)19/h3-6H,1-2H3,(H,16,17).
What are the key properties of 5-(4-chlorophenyl)-1-methyl-2-methylsulfonylimidazole-4-carboxylic acid?
5-(4-chlorophenyl)-1-methyl-2-methylsulfonylimidazole-4-carboxylic acid has a molecular weight of 314.75 g/mol, XLogP of 1.84, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenyl)-1-methyl-2-methylsulfonylimidazole-4-carboxylic acid is sourced from PubChem (CID 117224873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).