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

C5H8ClNO4S — CID 142193627

IUPAC3,5-dimethyl-1,2-oxazole-4-sulfonic acid;hydrochloride
SMILESCc1noc(C)c1S(=O)(=O)O.Cl
InChIInChI=1S/C5H7NO4S.ClH/c1-3-5(11(7,8)9)4(2)10-6-3;/h1-2H3,(H,7,8,9);1H
InChIKeyAUBMSLZSGKWMDE-UHFFFAOYSA-N
MW213.64 g/mol
LogP0.96
Rot. Bonds1

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

3,5-dimethyl-1,2-oxazole-4-sulfonic acid;hydrochloride (PubChem CID 142193627) has the molecular formula C5H8ClNO4S and a molecular weight of 213.64 g/mol. Its IUPAC name is 3,5-dimethyl-1,2-oxazole-4-sulfonic acid;hydrochloride.

Molecular Properties

Compound Name3,5-dimethyl-1,2-oxazole-4-sulfonic acid;hydrochloride
PubChem CID142193627
Molecular FormulaC5H8ClNO4S
Molecular Weight213.64 g/mol
Exact Mass212.99
IUPAC Name3,5-dimethyl-1,2-oxazole-4-sulfonic acid;hydrochloride
SMILESCc1noc(C)c1S(=O)(=O)O.Cl
InChIInChI=1S/C5H7NO4S.ClH/c1-3-5(11(7,8)9)4(2)10-6-3;/h1-2H3,(H,7,8,9);1H
InChIKeyAUBMSLZSGKWMDE-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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N,N-ditert-butyl-3,5-dimethyl-1,2-oxazole-4-sulfonamide
CID 58624073
3,5-dimethyl-1,2-oxazole-4-sulfonamide;3,5-dimethyl-1,2-oxazole-4-sulfonyl chloride
CID 162113244
propane;N,N,3,5-tetramethyl-1,2-oxazole-4-sulfonamide
CID 170621891
3,5-dimethyl-N-(2-oxopropyl)-1,2-oxazole-4-sulfonamide
CID 64994317
N-(2-aminoethyl)-3,5-dimethyl-1,2-oxazole-4-sulfonamide;hydrochloride
CID 119960057
3,5-dimethyl-N-[2-(methylamino)ethyl]-1,2-oxazole-4-sulfonamide;hydrochloride
CID 119972982
3,5-dimethyl-N-(2,3,5,6-tetramethylphenyl)-1,2-oxazole-4-sulfonamide
CID 110776931
N-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]ethyl]propanamide
CID 108574106
N-[(2R)-1-hydroxypropan-2-yl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide
CID 79027700
N-[(2R)-1-aminopropan-2-yl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide
CID 104873362
N-(2-hydroxy-2-methylpropyl)-3,5-dimethyl-1,2-oxazole-4-sulfonamide
CID 65113388
N-ethyl-N-(2-hydroxyethyl)-3,5-dimethyl-1,2-oxazole-4-sulfonamide
CID 39350742

Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-1,2-oxazole-4-sulfonic acid;hydrochloride?
The IUPAC name of 3,5-dimethyl-1,2-oxazole-4-sulfonic acid;hydrochloride (CID 142193627) is 3,5-dimethyl-1,2-oxazole-4-sulfonic acid;hydrochloride.
What is the SMILES notation for 3,5-dimethyl-1,2-oxazole-4-sulfonic acid;hydrochloride?
The canonical SMILES for 3,5-dimethyl-1,2-oxazole-4-sulfonic acid;hydrochloride is Cc1noc(C)c1S(=O)(=O)O.Cl.
What is the InChIKey of 3,5-dimethyl-1,2-oxazole-4-sulfonic acid;hydrochloride?
The InChIKey is AUBMSLZSGKWMDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7NO4S.ClH/c1-3-5(11(7,8)9)4(2)10-6-3;/h1-2H3,(H,7,8,9);1H.
What are the key properties of 3,5-dimethyl-1,2-oxazole-4-sulfonic acid;hydrochloride?
3,5-dimethyl-1,2-oxazole-4-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 3,5-dimethyl-1,2-oxazole-4-sulfonic acid;hydrochloride is sourced from PubChem (CID 142193627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).