4-[(dimethyl-1,2-oxazol-4-yl)methoxy]benzene-1-sulfonyl chloride

• ChemBase ID: 33856
• Molecular Formular: C12H12ClNO4S
• Molecular Mass: 301.74598
• Monoisotopic Mass: 301.01755655
• SMILES: S(=O)(=O)(c1ccc(OCc2c(onc2C)C)cc1)Cl
• Canonical SMILES: Cc1onc(c1COc1ccc(cc1)S(=O)(=O)Cl)C
• InChI: InChI=1S/C12H12ClNO4S/c1-8-12(9(2)18-14-8)7-17-10-3-5-11(6-4-10)19(13,15)16/h3-6H,7H2,1-2H3
• InChIKey: WMBLNQMECZMFNG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(dimethyl-1,2-oxazol-4-yl)methoxy]benzene-1-sulfonyl chloride
• IUPAC Traditional name: 4-[(dimethyl-1,2-oxazol-4-yl)methoxy]benzenesulfonyl chloride
• Synonyms: 4-[(3,5-Dimethylisoxazol-4-yl)methoxy]-benzenesulfonyl chloride

Database IDs

• MDL Number: MFCD08752949
• PubChem SID: 160997163
• PubChem CID: 16490702

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.1817925
• LogD (pH = 7.4): 2.181827
• Log P: 2.1818275
• Molar Refractivity: 72.5112 cm^3
• Polarizability: 28.092674 Å^3
• Polar Surface Area: 69.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false