2-(chloromethyl)-1,3-benzoxazole-5-sulfonamide

• ChemBase ID: 33265
• Molecular Formular: C8H7ClN2O3S
• Molecular Mass: 246.67078
• Monoisotopic Mass: 245.98659077
• SMILES: S(=O)(=O)(c1cc2nc(oc2cc1)CCl)N
• Canonical SMILES: ClCc1oc2c(n1)cc(cc2)S(=O)(=O)N
• InChI: InChI=1S/C8H7ClN2O3S/c9-4-8-11-6-3-5(15(10,12)13)1-2-7(6)14-8/h1-3H,4H2,(H2,10,12,13)
• InChIKey: UXYMOZDZJCWLMB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(chloromethyl)-1,3-benzoxazole-5-sulfonamide
• IUPAC Traditional name: 2-(chloromethyl)-1,3-benzoxazole-5-sulfonamide
• Synonyms: 2-(Chloromethyl)-1,3-benzoxazole-5-sulfonamide

Database IDs

• CAS Number: 936074-39-4
• MDL Number: MFCD09261474
• PubChem SID: 160996572
• PubChem CID: 16767386

CALCULATED PROPERTIES

• Polar Surface Area: 86.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 9.873156
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.5862884
• LogD (pH = 7.4): 0.5850128
• Log P: 0.5863047
• Molar Refractivity: 54.0749 cm^3
• Polarizability: 22.86038 Å^3

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false