2-[2-(methylsulfonylmethyl)benzimidazol-1-yl]acetic acid

C11H12N2O4S — CID 7063916

IUPAC2-[2-(methylsulfonylmethyl)benzimidazol-1-yl]acetic acid
SMILESCS(=O)(=O)Cc1nc2ccccc2n1CC(=O)O
InChIInChI=1S/C11H12N2O4S/c1-18(16,17)7-10-12-8-4-2-3-5-9(8)13(10)6-11(14)15/h2-5H,6-7H2,1H3,(H,14,15)
InChIKeyIRINSPQIWSZSOW-UHFFFAOYSA-N
MW268.29 g/mol
LogP0.67
Rot. Bonds4

About 2-[2-(methylsulfonylmethyl)benzimidazol-1-yl]acetic acid

2-[2-(methylsulfonylmethyl)benzimidazol-1-yl]acetic acid (PubChem CID 7063916) has the molecular formula C11H12N2O4S and a molecular weight of 268.29 g/mol. Its IUPAC name is 2-[2-(methylsulfonylmethyl)benzimidazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[2-(methylsulfonylmethyl)benzimidazol-1-yl]acetic acid
PubChem CID7063916
Molecular FormulaC11H12N2O4S
Molecular Weight268.29 g/mol
Exact Mass268.05
IUPAC Name2-[2-(methylsulfonylmethyl)benzimidazol-1-yl]acetic acid
SMILESCS(=O)(=O)Cc1nc2ccccc2n1CC(=O)O
InChIInChI=1S/C11H12N2O4S/c1-18(16,17)7-10-12-8-4-2-3-5-9(8)13(10)6-11(14)15/h2-5H,6-7H2,1H3,(H,14,15)
InChIKeyIRINSPQIWSZSOW-UHFFFAOYSA-N
XLogP0.67
TPSA89.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.29
LogP ≤ 50.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(methylsulfonylmethyl)benzimidazol-1-yl]acetic acid?
The IUPAC name of 2-[2-(methylsulfonylmethyl)benzimidazol-1-yl]acetic acid (CID 7063916) is 2-[2-(methylsulfonylmethyl)benzimidazol-1-yl]acetic acid.
What is the SMILES notation for 2-[2-(methylsulfonylmethyl)benzimidazol-1-yl]acetic acid?
The canonical SMILES for 2-[2-(methylsulfonylmethyl)benzimidazol-1-yl]acetic acid is CS(=O)(=O)Cc1nc2ccccc2n1CC(=O)O.
What is the InChIKey of 2-[2-(methylsulfonylmethyl)benzimidazol-1-yl]acetic acid?
The InChIKey is IRINSPQIWSZSOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O4S/c1-18(16,17)7-10-12-8-4-2-3-5-9(8)13(10)6-11(14)15/h2-5H,6-7H2,1H3,(H,14,15).
What are the key properties of 2-[2-(methylsulfonylmethyl)benzimidazol-1-yl]acetic acid?
2-[2-(methylsulfonylmethyl)benzimidazol-1-yl]acetic acid has a molecular weight of 268.29 g/mol, XLogP of 0.67, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(methylsulfonylmethyl)benzimidazol-1-yl]acetic acid is sourced from PubChem (CID 7063916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).