2-methyl-1,3-benzoxazole-6-sulfonamide

• ChemBase ID: 275977
• Molecular Formular: C8H8N2O3S
• Molecular Mass: 212.22572
• Monoisotopic Mass: 212.02556313
• SMILES: S(=O)(=O)(c1cc2oc(nc2cc1)C)N
• Canonical SMILES: Cc1nc2c(o1)cc(cc2)S(=O)(=O)N
• InChI: InChI=1S/C8H8N2O3S/c1-5-10-7-3-2-6(14(9,11)12)4-8(7)13-5/h2-4H,1H3,(H2,9,11,12)
• InChIKey: ZOMKPSOYHIRCOT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-1,3-benzoxazole-6-sulfonamide
• IUPAC Traditional name: 2-methyl-1,3-benzoxazole-6-sulfonamide
• Synonyms: 2-methyl-1,3-benzoxazole-6-sulfonamide

Database IDs

• MDL Number: MFCD19381992
• PubChem SID: 164331887
• PubChem CID: 54593943

CALCULATED PROPERTIES

• Acid pKa: 9.836311
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.048939873
• LogD (pH = 7.4): 0.04755481
• Log P: 0.048960906
• Molar Refractivity: 49.3217 cm^3
• Polarizability: 20.900295 Å^3
• Polar Surface Area: 86.19 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.52

Product Information

• Purity: 95%