3-[4-[(5-methyl-1,3,4-oxadiazol-2-yl)methylsulfonyl]phenyl]propanoic acid

C13H14N2O5S — CID 43323525

IUPAC3-[4-[(5-methyl-1,3,4-oxadiazol-2-yl)methylsulfonyl]phenyl]propanoic acid
SMILESCc1nnc(CS(=O)(=O)c2ccc(CCC(=O)O)cc2)o1
InChIInChI=1S/C13H14N2O5S/c1-9-14-15-12(20-9)8-21(18,19)11-5-2-10(3-6-11)4-7-13(16)17/h2-3,5-6H,4,7-8H2,1H3,(H,16,17)
InChIKeyNRSNYHSKUUZKSA-UHFFFAOYSA-N
MW310.33 g/mol
LogP1.37
Rot. Bonds6

About 3-[4-[(5-methyl-1,3,4-oxadiazol-2-yl)methylsulfonyl]phenyl]propanoic acid

3-[4-[(5-methyl-1,3,4-oxadiazol-2-yl)methylsulfonyl]phenyl]propanoic acid (PubChem CID 43323525) has the molecular formula C13H14N2O5S and a molecular weight of 310.33 g/mol. Its IUPAC name is 3-[4-[(5-methyl-1,3,4-oxadiazol-2-yl)methylsulfonyl]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[(5-methyl-1,3,4-oxadiazol-2-yl)methylsulfonyl]phenyl]propanoic acid
PubChem CID43323525
Molecular FormulaC13H14N2O5S
Molecular Weight310.33 g/mol
Exact Mass310.06
IUPAC Name3-[4-[(5-methyl-1,3,4-oxadiazol-2-yl)methylsulfonyl]phenyl]propanoic acid
SMILESCc1nnc(CS(=O)(=O)c2ccc(CCC(=O)O)cc2)o1
InChIInChI=1S/C13H14N2O5S/c1-9-14-15-12(20-9)8-21(18,19)11-5-2-10(3-6-11)4-7-13(16)17/h2-3,5-6H,4,7-8H2,1H3,(H,16,17)
InChIKeyNRSNYHSKUUZKSA-UHFFFAOYSA-N
XLogP1.37
TPSA110.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.33
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[(5-methyl-1,3,4-oxadiazol-2-yl)methylsulfonyl]phenyl]propanoic acid?
The IUPAC name of 3-[4-[(5-methyl-1,3,4-oxadiazol-2-yl)methylsulfonyl]phenyl]propanoic acid (CID 43323525) is 3-[4-[(5-methyl-1,3,4-oxadiazol-2-yl)methylsulfonyl]phenyl]propanoic acid.
What is the SMILES notation for 3-[4-[(5-methyl-1,3,4-oxadiazol-2-yl)methylsulfonyl]phenyl]propanoic acid?
The canonical SMILES for 3-[4-[(5-methyl-1,3,4-oxadiazol-2-yl)methylsulfonyl]phenyl]propanoic acid is Cc1nnc(CS(=O)(=O)c2ccc(CCC(=O)O)cc2)o1.
What is the InChIKey of 3-[4-[(5-methyl-1,3,4-oxadiazol-2-yl)methylsulfonyl]phenyl]propanoic acid?
The InChIKey is NRSNYHSKUUZKSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O5S/c1-9-14-15-12(20-9)8-21(18,19)11-5-2-10(3-6-11)4-7-13(16)17/h2-3,5-6H,4,7-8H2,1H3,(H,16,17).
What are the key properties of 3-[4-[(5-methyl-1,3,4-oxadiazol-2-yl)methylsulfonyl]phenyl]propanoic acid?
3-[4-[(5-methyl-1,3,4-oxadiazol-2-yl)methylsulfonyl]phenyl]propanoic acid has a molecular weight of 310.33 g/mol, XLogP of 1.37, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(5-methyl-1,3,4-oxadiazol-2-yl)methylsulfonyl]phenyl]propanoic acid is sourced from PubChem (CID 43323525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).