5-ethylsulfonyl-1-methylimidazole-4-carboxylic acid

C7H10N2O4S — CID 175453473

IUPAC5-ethylsulfonyl-1-methylimidazole-4-carboxylic acid
SMILESCCS(=O)(=O)c1c(C(=O)O)ncn1C
InChIInChI=1S/C7H10N2O4S/c1-3-14(12,13)6-5(7(10)11)8-4-9(6)2/h4H,3H2,1-2H3,(H,10,11)
InChIKeyAVBPICFYDOBFKV-UHFFFAOYSA-N
MW218.23 g/mol
LogP-0.09
Rot. Bonds3

About 5-ethylsulfonyl-1-methylimidazole-4-carboxylic acid

5-ethylsulfonyl-1-methylimidazole-4-carboxylic acid (PubChem CID 175453473) has the molecular formula C7H10N2O4S and a molecular weight of 218.23 g/mol. Its IUPAC name is 5-ethylsulfonyl-1-methylimidazole-4-carboxylic acid.

Molecular Properties

Compound Name5-ethylsulfonyl-1-methylimidazole-4-carboxylic acid
PubChem CID175453473
Molecular FormulaC7H10N2O4S
Molecular Weight218.23 g/mol
Exact Mass218.04
IUPAC Name5-ethylsulfonyl-1-methylimidazole-4-carboxylic acid
SMILESCCS(=O)(=O)c1c(C(=O)O)ncn1C
InChIInChI=1S/C7H10N2O4S/c1-3-14(12,13)6-5(7(10)11)8-4-9(6)2/h4H,3H2,1-2H3,(H,10,11)
InChIKeyAVBPICFYDOBFKV-UHFFFAOYSA-N
XLogP-0.09
TPSA89.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.23
LogP ≤ 5-0.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-ethylsulfonyl-1-methylimidazole-4-carboxylic acid?
The IUPAC name of 5-ethylsulfonyl-1-methylimidazole-4-carboxylic acid (CID 175453473) is 5-ethylsulfonyl-1-methylimidazole-4-carboxylic acid.
What is the SMILES notation for 5-ethylsulfonyl-1-methylimidazole-4-carboxylic acid?
The canonical SMILES for 5-ethylsulfonyl-1-methylimidazole-4-carboxylic acid is CCS(=O)(=O)c1c(C(=O)O)ncn1C.
What is the InChIKey of 5-ethylsulfonyl-1-methylimidazole-4-carboxylic acid?
The InChIKey is AVBPICFYDOBFKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10N2O4S/c1-3-14(12,13)6-5(7(10)11)8-4-9(6)2/h4H,3H2,1-2H3,(H,10,11).
What are the key properties of 5-ethylsulfonyl-1-methylimidazole-4-carboxylic acid?
5-ethylsulfonyl-1-methylimidazole-4-carboxylic acid has a molecular weight of 218.23 g/mol, XLogP of -0.09, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethylsulfonyl-1-methylimidazole-4-carboxylic acid is sourced from PubChem (CID 175453473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).