3-(2-ethyl-5H-1,2-oxazol-5-yl)benzenesulfonic acid

C11H13NO4S — CID 22448419

IUPAC3-(2-ethyl-5H-1,2-oxazol-5-yl)benzenesulfonic acid
SMILESCCN1C=CC(c2cccc(S(=O)(=O)O)c2)O1
InChIInChI=1S/C11H13NO4S/c1-2-12-7-6-11(16-12)9-4-3-5-10(8-9)17(13,14)15/h3-8,11H,2H2,1H3,(H,13,14,15)
InChIKeyWYDPTYVCINNBSC-UHFFFAOYSA-N
MW255.29 g/mol
LogP1.76
Rot. Bonds3

About 3-(2-ethyl-5H-1,2-oxazol-5-yl)benzenesulfonic acid

3-(2-ethyl-5H-1,2-oxazol-5-yl)benzenesulfonic acid (PubChem CID 22448419) has the molecular formula C11H13NO4S and a molecular weight of 255.29 g/mol. Its IUPAC name is 3-(2-ethyl-5H-1,2-oxazol-5-yl)benzenesulfonic acid.

Molecular Properties

Compound Name3-(2-ethyl-5H-1,2-oxazol-5-yl)benzenesulfonic acid
PubChem CID22448419
Molecular FormulaC11H13NO4S
Molecular Weight255.29 g/mol
Exact Mass255.06
IUPAC Name3-(2-ethyl-5H-1,2-oxazol-5-yl)benzenesulfonic acid
SMILESCCN1C=CC(c2cccc(S(=O)(=O)O)c2)O1
InChIInChI=1S/C11H13NO4S/c1-2-12-7-6-11(16-12)9-4-3-5-10(8-9)17(13,14)15/h3-8,11H,2H2,1H3,(H,13,14,15)
InChIKeyWYDPTYVCINNBSC-UHFFFAOYSA-N
XLogP1.76
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.29
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2-ethyl-5H-1,2-oxazol-5-yl)benzenesulfonic acid?
The IUPAC name of 3-(2-ethyl-5H-1,2-oxazol-5-yl)benzenesulfonic acid (CID 22448419) is 3-(2-ethyl-5H-1,2-oxazol-5-yl)benzenesulfonic acid.
What is the SMILES notation for 3-(2-ethyl-5H-1,2-oxazol-5-yl)benzenesulfonic acid?
The canonical SMILES for 3-(2-ethyl-5H-1,2-oxazol-5-yl)benzenesulfonic acid is CCN1C=CC(c2cccc(S(=O)(=O)O)c2)O1.
What is the InChIKey of 3-(2-ethyl-5H-1,2-oxazol-5-yl)benzenesulfonic acid?
The InChIKey is WYDPTYVCINNBSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO4S/c1-2-12-7-6-11(16-12)9-4-3-5-10(8-9)17(13,14)15/h3-8,11H,2H2,1H3,(H,13,14,15).
What are the key properties of 3-(2-ethyl-5H-1,2-oxazol-5-yl)benzenesulfonic acid?
3-(2-ethyl-5H-1,2-oxazol-5-yl)benzenesulfonic acid has a molecular weight of 255.29 g/mol, XLogP of 1.76, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-ethyl-5H-1,2-oxazol-5-yl)benzenesulfonic acid is sourced from PubChem (CID 22448419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).