1-(2-methylsulfonylethyl)-2-oxo-3H-benzimidazole-5-carboxylic acid

C11H12N2O5S — CID 54934884

IUPAC1-(2-methylsulfonylethyl)-2-oxo-3H-benzimidazole-5-carboxylic acid
SMILESCS(=O)(=O)CCn1c(=O)[nH]c2cc(C(=O)O)ccc21
InChIInChI=1S/C11H12N2O5S/c1-19(17,18)5-4-13-9-3-2-7(10(14)15)6-8(9)12-11(13)16/h2-3,6H,4-5H2,1H3,(H,12,16)(H,14,15)
InChIKeyFLUHYTPOWFCKMQ-UHFFFAOYSA-N
MW284.29 g/mol
LogP0.07
Rot. Bonds4

About 1-(2-methylsulfonylethyl)-2-oxo-3H-benzimidazole-5-carboxylic acid

1-(2-methylsulfonylethyl)-2-oxo-3H-benzimidazole-5-carboxylic acid (PubChem CID 54934884) has the molecular formula C11H12N2O5S and a molecular weight of 284.29 g/mol. Its IUPAC name is 1-(2-methylsulfonylethyl)-2-oxo-3H-benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name1-(2-methylsulfonylethyl)-2-oxo-3H-benzimidazole-5-carboxylic acid
PubChem CID54934884
Molecular FormulaC11H12N2O5S
Molecular Weight284.29 g/mol
Exact Mass284.05
IUPAC Name1-(2-methylsulfonylethyl)-2-oxo-3H-benzimidazole-5-carboxylic acid
SMILESCS(=O)(=O)CCn1c(=O)[nH]c2cc(C(=O)O)ccc21
InChIInChI=1S/C11H12N2O5S/c1-19(17,18)5-4-13-9-3-2-7(10(14)15)6-8(9)12-11(13)16/h2-3,6H,4-5H2,1H3,(H,12,16)(H,14,15)
InChIKeyFLUHYTPOWFCKMQ-UHFFFAOYSA-N
XLogP0.07
TPSA109.23 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.29
LogP ≤ 50.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(2-methylsulfonylethyl)-2-oxo-3H-benzimidazole-5-carboxylic acid?
The IUPAC name of 1-(2-methylsulfonylethyl)-2-oxo-3H-benzimidazole-5-carboxylic acid (CID 54934884) is 1-(2-methylsulfonylethyl)-2-oxo-3H-benzimidazole-5-carboxylic acid.
What is the SMILES notation for 1-(2-methylsulfonylethyl)-2-oxo-3H-benzimidazole-5-carboxylic acid?
The canonical SMILES for 1-(2-methylsulfonylethyl)-2-oxo-3H-benzimidazole-5-carboxylic acid is CS(=O)(=O)CCn1c(=O)[nH]c2cc(C(=O)O)ccc21.
What is the InChIKey of 1-(2-methylsulfonylethyl)-2-oxo-3H-benzimidazole-5-carboxylic acid?
The InChIKey is FLUHYTPOWFCKMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O5S/c1-19(17,18)5-4-13-9-3-2-7(10(14)15)6-8(9)12-11(13)16/h2-3,6H,4-5H2,1H3,(H,12,16)(H,14,15).
What are the key properties of 1-(2-methylsulfonylethyl)-2-oxo-3H-benzimidazole-5-carboxylic acid?
1-(2-methylsulfonylethyl)-2-oxo-3H-benzimidazole-5-carboxylic acid has a molecular weight of 284.29 g/mol, XLogP of 0.07, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylsulfonylethyl)-2-oxo-3H-benzimidazole-5-carboxylic acid is sourced from PubChem (CID 54934884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).