3-[(2-methylphenyl)sulfonylmethyl]-1,2,4-oxadiazole-5-carboxylic acid

C11H10N2O5S — CID 53213816

IUPAC3-[(2-methylphenyl)sulfonylmethyl]-1,2,4-oxadiazole-5-carboxylic acid
SMILESCc1ccccc1S(=O)(=O)Cc1noc(C(=O)O)n1
InChIInChI=1S/C11H10N2O5S/c1-7-4-2-3-5-8(7)19(16,17)6-9-12-10(11(14)15)18-13-9/h2-5H,6H2,1H3,(H,14,15)
InChIKeyJXRSMXJQNOXXPU-UHFFFAOYSA-N
MW282.28 g/mol
LogP1.05
Rot. Bonds4

About 3-[(2-methylphenyl)sulfonylmethyl]-1,2,4-oxadiazole-5-carboxylic acid

3-[(2-methylphenyl)sulfonylmethyl]-1,2,4-oxadiazole-5-carboxylic acid (PubChem CID 53213816) has the molecular formula C11H10N2O5S and a molecular weight of 282.28 g/mol. Its IUPAC name is 3-[(2-methylphenyl)sulfonylmethyl]-1,2,4-oxadiazole-5-carboxylic acid.

Molecular Properties

Compound Name3-[(2-methylphenyl)sulfonylmethyl]-1,2,4-oxadiazole-5-carboxylic acid
PubChem CID53213816
Molecular FormulaC11H10N2O5S
Molecular Weight282.28 g/mol
Exact Mass282.03
IUPAC Name3-[(2-methylphenyl)sulfonylmethyl]-1,2,4-oxadiazole-5-carboxylic acid
SMILESCc1ccccc1S(=O)(=O)Cc1noc(C(=O)O)n1
InChIInChI=1S/C11H10N2O5S/c1-7-4-2-3-5-8(7)19(16,17)6-9-12-10(11(14)15)18-13-9/h2-5H,6H2,1H3,(H,14,15)
InChIKeyJXRSMXJQNOXXPU-UHFFFAOYSA-N
XLogP1.05
TPSA110.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.28
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-methylphenyl)sulfonylmethyl]-1,2,4-oxadiazole-5-carboxylic acid?
The IUPAC name of 3-[(2-methylphenyl)sulfonylmethyl]-1,2,4-oxadiazole-5-carboxylic acid (CID 53213816) is 3-[(2-methylphenyl)sulfonylmethyl]-1,2,4-oxadiazole-5-carboxylic acid.
What is the SMILES notation for 3-[(2-methylphenyl)sulfonylmethyl]-1,2,4-oxadiazole-5-carboxylic acid?
The canonical SMILES for 3-[(2-methylphenyl)sulfonylmethyl]-1,2,4-oxadiazole-5-carboxylic acid is Cc1ccccc1S(=O)(=O)Cc1noc(C(=O)O)n1.
What is the InChIKey of 3-[(2-methylphenyl)sulfonylmethyl]-1,2,4-oxadiazole-5-carboxylic acid?
The InChIKey is JXRSMXJQNOXXPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N2O5S/c1-7-4-2-3-5-8(7)19(16,17)6-9-12-10(11(14)15)18-13-9/h2-5H,6H2,1H3,(H,14,15).
What are the key properties of 3-[(2-methylphenyl)sulfonylmethyl]-1,2,4-oxadiazole-5-carboxylic acid?
3-[(2-methylphenyl)sulfonylmethyl]-1,2,4-oxadiazole-5-carboxylic acid has a molecular weight of 282.28 g/mol, XLogP of 1.05, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-methylphenyl)sulfonylmethyl]-1,2,4-oxadiazole-5-carboxylic acid is sourced from PubChem (CID 53213816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).