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

C5H8ClNO4S — CID 174420633

IUPAC3,4-dimethyl-1,2-oxazole-5-sulfonic acid;hydrochloride
SMILESCc1noc(S(=O)(=O)O)c1C.Cl
InChIInChI=1S/C5H7NO4S.ClH/c1-3-4(2)6-10-5(3)11(7,8)9;/h1-2H3,(H,7,8,9);1H
InChIKeyJZPGHFXQTLSWHX-UHFFFAOYSA-N
MW213.64 g/mol
LogP0.96
Rot. Bonds1

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

3,4-dimethyl-1,2-oxazole-5-sulfonic acid;hydrochloride (PubChem CID 174420633) has the molecular formula C5H8ClNO4S and a molecular weight of 213.64 g/mol. Its IUPAC name is 3,4-dimethyl-1,2-oxazole-5-sulfonic acid;hydrochloride.

Molecular Properties

Compound Name3,4-dimethyl-1,2-oxazole-5-sulfonic acid;hydrochloride
PubChem CID174420633
Molecular FormulaC5H8ClNO4S
Molecular Weight213.64 g/mol
Exact Mass212.99
IUPAC Name3,4-dimethyl-1,2-oxazole-5-sulfonic acid;hydrochloride
SMILESCc1noc(S(=O)(=O)O)c1C.Cl
InChIInChI=1S/C5H7NO4S.ClH/c1-3-4(2)6-10-5(3)11(7,8)9;/h1-2H3,(H,7,8,9);1H
InChIKeyJZPGHFXQTLSWHX-UHFFFAOYSA-N
XLogP0.96
TPSA80.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.64
LogP ≤ 50.96
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;hydrochloride?
The IUPAC name of 3,4-dimethyl-1,2-oxazole-5-sulfonic acid;hydrochloride (CID 174420633) is 3,4-dimethyl-1,2-oxazole-5-sulfonic acid;hydrochloride.
What is the SMILES notation for 3,4-dimethyl-1,2-oxazole-5-sulfonic acid;hydrochloride?
The canonical SMILES for 3,4-dimethyl-1,2-oxazole-5-sulfonic acid;hydrochloride is Cc1noc(S(=O)(=O)O)c1C.Cl.
What is the InChIKey of 3,4-dimethyl-1,2-oxazole-5-sulfonic acid;hydrochloride?
The InChIKey is JZPGHFXQTLSWHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7NO4S.ClH/c1-3-4(2)6-10-5(3)11(7,8)9;/h1-2H3,(H,7,8,9);1H.
What are the key properties of 3,4-dimethyl-1,2-oxazole-5-sulfonic acid;hydrochloride?
3,4-dimethyl-1,2-oxazole-5-sulfonic acid;hydrochloride has a molecular weight of 213.64 g/mol, XLogP of 0.96, 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;hydrochloride is sourced from PubChem (CID 174420633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).