2-[(3-oxo-1,2-oxazol-5-yl)methylsulfanyl]benzoic acid

C11H9NO4S — CID 13279316

IUPAC2-[(3-oxo-1,2-oxazol-5-yl)methylsulfanyl]benzoic acid
SMILESO=C(O)c1ccccc1SCc1cc(=O)[nH]o1
InChIInChI=1S/C11H9NO4S/c13-10-5-7(16-12-10)6-17-9-4-2-1-3-8(9)11(14)15/h1-5H,6H2,(H,12,13)(H,14,15)
InChIKeyYBWDSMQHMYMEFD-UHFFFAOYSA-N
MW251.26 g/mol
LogP1.96
Rot. Bonds4

About 2-[(3-oxo-1,2-oxazol-5-yl)methylsulfanyl]benzoic acid

2-[(3-oxo-1,2-oxazol-5-yl)methylsulfanyl]benzoic acid (PubChem CID 13279316) has the molecular formula C11H9NO4S and a molecular weight of 251.26 g/mol. Its IUPAC name is 2-[(3-oxo-1,2-oxazol-5-yl)methylsulfanyl]benzoic acid.

Molecular Properties

Compound Name2-[(3-oxo-1,2-oxazol-5-yl)methylsulfanyl]benzoic acid
PubChem CID13279316
Molecular FormulaC11H9NO4S
Molecular Weight251.26 g/mol
Exact Mass251.03
IUPAC Name2-[(3-oxo-1,2-oxazol-5-yl)methylsulfanyl]benzoic acid
SMILESO=C(O)c1ccccc1SCc1cc(=O)[nH]o1
InChIInChI=1S/C11H9NO4S/c13-10-5-7(16-12-10)6-17-9-4-2-1-3-8(9)11(14)15/h1-5H,6H2,(H,12,13)(H,14,15)
InChIKeyYBWDSMQHMYMEFD-UHFFFAOYSA-N
XLogP1.96
TPSA83.30 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.26
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-oxo-1,2-oxazol-5-yl)methylsulfanyl]benzoic acid?
The IUPAC name of 2-[(3-oxo-1,2-oxazol-5-yl)methylsulfanyl]benzoic acid (CID 13279316) is 2-[(3-oxo-1,2-oxazol-5-yl)methylsulfanyl]benzoic acid.
What is the SMILES notation for 2-[(3-oxo-1,2-oxazol-5-yl)methylsulfanyl]benzoic acid?
The canonical SMILES for 2-[(3-oxo-1,2-oxazol-5-yl)methylsulfanyl]benzoic acid is O=C(O)c1ccccc1SCc1cc(=O)[nH]o1.
What is the InChIKey of 2-[(3-oxo-1,2-oxazol-5-yl)methylsulfanyl]benzoic acid?
The InChIKey is YBWDSMQHMYMEFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9NO4S/c13-10-5-7(16-12-10)6-17-9-4-2-1-3-8(9)11(14)15/h1-5H,6H2,(H,12,13)(H,14,15).
What are the key properties of 2-[(3-oxo-1,2-oxazol-5-yl)methylsulfanyl]benzoic acid?
2-[(3-oxo-1,2-oxazol-5-yl)methylsulfanyl]benzoic acid has a molecular weight of 251.26 g/mol, XLogP of 1.96, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-oxo-1,2-oxazol-5-yl)methylsulfanyl]benzoic acid is sourced from PubChem (CID 13279316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).