3,4-dimethyl-1,2-oxazole-5-sulfonic acid

C5H7NO4S — CID 87954617

IUPAC3,4-dimethyl-1,2-oxazole-5-sulfonic acid
SMILESCc1noc(S(=O)(=O)O)c1C
InChIInChI=1S/C5H7NO4S/c1-3-4(2)6-10-5(3)11(7,8)9/h1-2H3,(H,7,8,9)
InChIKeyDCDNNJPWJWBQEN-UHFFFAOYSA-N
MW177.18 g/mol
LogP0.54
Rot. Bonds1

About 3,4-dimethyl-1,2-oxazole-5-sulfonic acid

3,4-dimethyl-1,2-oxazole-5-sulfonic acid (PubChem CID 87954617) has the molecular formula C5H7NO4S and a molecular weight of 177.18 g/mol. Its IUPAC name is 3,4-dimethyl-1,2-oxazole-5-sulfonic acid.

Molecular Properties

Compound Name3,4-dimethyl-1,2-oxazole-5-sulfonic acid
PubChem CID87954617
Molecular FormulaC5H7NO4S
Molecular Weight177.18 g/mol
Exact Mass177.01
IUPAC Name3,4-dimethyl-1,2-oxazole-5-sulfonic acid
SMILESCc1noc(S(=O)(=O)O)c1C
InChIInChI=1S/C5H7NO4S/c1-3-4(2)6-10-5(3)11(7,8)9/h1-2H3,(H,7,8,9)
InChIKeyDCDNNJPWJWBQEN-UHFFFAOYSA-N
XLogP0.54
TPSA80.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.18
LogP ≤ 50.54
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 3,4-dimethyl-1,2-oxazole-5-sulfonic acid?
The IUPAC name of 3,4-dimethyl-1,2-oxazole-5-sulfonic acid (CID 87954617) is 3,4-dimethyl-1,2-oxazole-5-sulfonic acid.
What is the SMILES notation for 3,4-dimethyl-1,2-oxazole-5-sulfonic acid?
The canonical SMILES for 3,4-dimethyl-1,2-oxazole-5-sulfonic acid is Cc1noc(S(=O)(=O)O)c1C.
What is the InChIKey of 3,4-dimethyl-1,2-oxazole-5-sulfonic acid?
The InChIKey is DCDNNJPWJWBQEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7NO4S/c1-3-4(2)6-10-5(3)11(7,8)9/h1-2H3,(H,7,8,9).
What are the key properties of 3,4-dimethyl-1,2-oxazole-5-sulfonic acid?
3,4-dimethyl-1,2-oxazole-5-sulfonic acid has a molecular weight of 177.18 g/mol, XLogP of 0.54, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethyl-1,2-oxazole-5-sulfonic acid is sourced from PubChem (CID 87954617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).