4-(2-methyl-1,3-oxazol-4-yl)benzene-1-sulfonyl chloride

• ChemBase ID: 273115
• Molecular Formular: C10H8ClNO3S
• Molecular Mass: 257.69342
• Monoisotopic Mass: 256.9913418
• SMILES: S(=O)(=O)(c1ccc(c2nc(oc2)C)cc1)Cl
• Canonical SMILES: Cc1occ(n1)c1ccc(cc1)S(=O)(=O)Cl
• InChI: InChI=1S/C10H8ClNO3S/c1-7-12-10(6-15-7)8-2-4-9(5-3-8)16(11,13)14/h2-6H,1H3
• InChIKey: HPSZYMHIXLWICC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-methyl-1,3-oxazol-4-yl)benzene-1-sulfonyl chloride
• IUPAC Traditional name: 4-(2-methyl-1,3-oxazol-4-yl)benzenesulfonyl chloride
• Synonyms: 4-(2-methyl-1,3-oxazol-4-yl)benzene-1-sulfonyl chloride

Database IDs

• MDL Number: MFCD09864967
• PubChem SID: 164329025
• PubChem CID: 43363654

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.0175774
• LogD (pH = 7.4): 2.0175805
• Log P: 2.0175807
• Molar Refractivity: 60.1665 cm^3
• Polarizability: 25.080585 Å^3
• Polar Surface Area: 60.17 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 84 - 86°C
• Hydrophobicity(logP): 0.216

Product Information

• Purity: 95%