3-[(3-ethyl-1,2,4-oxadiazol-5-yl)methylsulfonyl]-2-methylbenzoic acid

C13H14N2O5S — CID 81436970

IUPAC3-[(3-ethyl-1,2,4-oxadiazol-5-yl)methylsulfonyl]-2-methylbenzoic acid
SMILESCCc1noc(CS(=O)(=O)c2cccc(C(=O)O)c2C)n1
InChIInChI=1S/C13H14N2O5S/c1-3-11-14-12(20-15-11)7-21(18,19)10-6-4-5-9(8(10)2)13(16)17/h4-6H,3,7H2,1-2H3,(H,16,17)
InChIKeyWORVNAIBTQRKHD-UHFFFAOYSA-N
MW310.33 g/mol
LogP1.61
Rot. Bonds5

About 3-[(3-ethyl-1,2,4-oxadiazol-5-yl)methylsulfonyl]-2-methylbenzoic acid

3-[(3-ethyl-1,2,4-oxadiazol-5-yl)methylsulfonyl]-2-methylbenzoic acid (PubChem CID 81436970) has the molecular formula C13H14N2O5S and a molecular weight of 310.33 g/mol. Its IUPAC name is 3-[(3-ethyl-1,2,4-oxadiazol-5-yl)methylsulfonyl]-2-methylbenzoic acid.

Molecular Properties

Compound Name3-[(3-ethyl-1,2,4-oxadiazol-5-yl)methylsulfonyl]-2-methylbenzoic acid
PubChem CID81436970
Molecular FormulaC13H14N2O5S
Molecular Weight310.33 g/mol
Exact Mass310.06
IUPAC Name3-[(3-ethyl-1,2,4-oxadiazol-5-yl)methylsulfonyl]-2-methylbenzoic acid
SMILESCCc1noc(CS(=O)(=O)c2cccc(C(=O)O)c2C)n1
InChIInChI=1S/C13H14N2O5S/c1-3-11-14-12(20-15-11)7-21(18,19)10-6-4-5-9(8(10)2)13(16)17/h4-6H,3,7H2,1-2H3,(H,16,17)
InChIKeyWORVNAIBTQRKHD-UHFFFAOYSA-N
XLogP1.61
TPSA110.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.33
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[(3-ethyl-1,2,4-oxadiazol-5-yl)methylsulfonyl]-2-methylbenzoic acid?
The IUPAC name of 3-[(3-ethyl-1,2,4-oxadiazol-5-yl)methylsulfonyl]-2-methylbenzoic acid (CID 81436970) is 3-[(3-ethyl-1,2,4-oxadiazol-5-yl)methylsulfonyl]-2-methylbenzoic acid.
What is the SMILES notation for 3-[(3-ethyl-1,2,4-oxadiazol-5-yl)methylsulfonyl]-2-methylbenzoic acid?
The canonical SMILES for 3-[(3-ethyl-1,2,4-oxadiazol-5-yl)methylsulfonyl]-2-methylbenzoic acid is CCc1noc(CS(=O)(=O)c2cccc(C(=O)O)c2C)n1.
What is the InChIKey of 3-[(3-ethyl-1,2,4-oxadiazol-5-yl)methylsulfonyl]-2-methylbenzoic acid?
The InChIKey is WORVNAIBTQRKHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O5S/c1-3-11-14-12(20-15-11)7-21(18,19)10-6-4-5-9(8(10)2)13(16)17/h4-6H,3,7H2,1-2H3,(H,16,17).
What are the key properties of 3-[(3-ethyl-1,2,4-oxadiazol-5-yl)methylsulfonyl]-2-methylbenzoic acid?
3-[(3-ethyl-1,2,4-oxadiazol-5-yl)methylsulfonyl]-2-methylbenzoic acid has a molecular weight of 310.33 g/mol, XLogP of 1.61, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-ethyl-1,2,4-oxadiazol-5-yl)methylsulfonyl]-2-methylbenzoic acid is sourced from PubChem (CID 81436970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).