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

• ChemBase ID: 285652
• Molecular Formular: C10H10N2O3S
• Molecular Mass: 238.263
• Monoisotopic Mass: 238.04121319
• SMILES: S(=O)(=O)(c1ccc(c2nc(oc2)C)cc1)N
• Canonical SMILES: Cc1occ(n1)c1ccc(cc1)S(=O)(=O)N
• InChI: InChI=1S/C10H10N2O3S/c1-7-12-10(6-15-7)8-2-4-9(5-3-8)16(11,13)14/h2-6H,1H3,(H2,11,13,14)
• InChIKey: GDJABEHUCJHRDC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-methyl-1,3-oxazol-4-yl)benzene-1-sulfonamide
• IUPAC Traditional name: 4-(2-methyl-1,3-oxazol-4-yl)benzenesulfonamide
• Synonyms: 4-(2-methyl-1,3-oxazol-4-yl)benzene-1-sulfonamide

Database IDs

• MDL Number: MFCD11650733
• PubChem SID: 180671183
• PubChem CID: 43363695

CALCULATED PROPERTIES

• Acid pKa: 10.002139
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.67729294
• LogD (pH = 7.4): 0.6763479
• Log P: 0.6773084
• Molar Refractivity: 58.1302 cm^3
• Polarizability: 24.31091 Å^3
• Polar Surface Area: 86.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 245 - 247°C
• Hydrophobicity(logP): 0.53

Product Information

• Purity: 95%