2-(1-methylsulfonylethyl)-1H-imidazole-5-carboxylic acid

C7H10N2O4S — CID 116633326

IUPAC2-(1-methylsulfonylethyl)-1H-imidazole-5-carboxylic acid
SMILESCC(c1ncc(C(=O)O)[nH]1)S(C)(=O)=O
InChIInChI=1S/C7H10N2O4S/c1-4(14(2,12)13)6-8-3-5(9-6)7(10)11/h3-4H,1-2H3,(H,8,9)(H,10,11)
InChIKeyJBDHSDQZWJQWKA-UHFFFAOYSA-N
MW218.23 g/mol
LogP0.21
Rot. Bonds3

About 2-(1-methylsulfonylethyl)-1H-imidazole-5-carboxylic acid

2-(1-methylsulfonylethyl)-1H-imidazole-5-carboxylic acid (PubChem CID 116633326) has the molecular formula C7H10N2O4S and a molecular weight of 218.23 g/mol. Its IUPAC name is 2-(1-methylsulfonylethyl)-1H-imidazole-5-carboxylic acid.

Molecular Properties

Compound Name2-(1-methylsulfonylethyl)-1H-imidazole-5-carboxylic acid
PubChem CID116633326
Molecular FormulaC7H10N2O4S
Molecular Weight218.23 g/mol
Exact Mass218.04
IUPAC Name2-(1-methylsulfonylethyl)-1H-imidazole-5-carboxylic acid
SMILESCC(c1ncc(C(=O)O)[nH]1)S(C)(=O)=O
InChIInChI=1S/C7H10N2O4S/c1-4(14(2,12)13)6-8-3-5(9-6)7(10)11/h3-4H,1-2H3,(H,8,9)(H,10,11)
InChIKeyJBDHSDQZWJQWKA-UHFFFAOYSA-N
XLogP0.21
TPSA100.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.23
LogP ≤ 50.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(1-methylsulfonylethyl)-1H-imidazole-5-carboxylic acid?
The IUPAC name of 2-(1-methylsulfonylethyl)-1H-imidazole-5-carboxylic acid (CID 116633326) is 2-(1-methylsulfonylethyl)-1H-imidazole-5-carboxylic acid.
What is the SMILES notation for 2-(1-methylsulfonylethyl)-1H-imidazole-5-carboxylic acid?
The canonical SMILES for 2-(1-methylsulfonylethyl)-1H-imidazole-5-carboxylic acid is CC(c1ncc(C(=O)O)[nH]1)S(C)(=O)=O.
What is the InChIKey of 2-(1-methylsulfonylethyl)-1H-imidazole-5-carboxylic acid?
The InChIKey is JBDHSDQZWJQWKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10N2O4S/c1-4(14(2,12)13)6-8-3-5(9-6)7(10)11/h3-4H,1-2H3,(H,8,9)(H,10,11).
What are the key properties of 2-(1-methylsulfonylethyl)-1H-imidazole-5-carboxylic acid?
2-(1-methylsulfonylethyl)-1H-imidazole-5-carboxylic acid has a molecular weight of 218.23 g/mol, XLogP of 0.21, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-methylsulfonylethyl)-1H-imidazole-5-carboxylic acid is sourced from PubChem (CID 116633326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).