5-methyl-2,1,3-benzoxadiazole-4-sulfonyl chloride

• ChemBase ID: 56041
• Molecular Formular: C7H5ClN2O3S
• Molecular Mass: 232.6442
• Monoisotopic Mass: 231.97094071
• SMILES: c1cc2c(c(c1C)S(=O)(=O)Cl)non2
• Canonical SMILES: Cc1ccc2c(c1S(=O)(=O)Cl)non2
• InChI: InChI=1S/C7H5ClN2O3S/c1-4-2-3-5-6(10-13-9-5)7(4)14(8,11)12/h2-3H,1H3
• InChIKey: PNFIAAOCDDIDNX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-2,1,3-benzoxadiazole-4-sulfonyl chloride
• IUPAC Traditional name: 5-methyl-2,1,3-benzoxadiazole-4-sulfonyl chloride
• Synonyms: 5-Methyl-2,1,3-benzoxadiazole-4-sulfonyl chloride

Database IDs

• CAS Number: 1152431-76-9
• MDL Number: MFCD11854555
• PubChem SID: 162060804
• PubChem CID: 25238452

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.782993
• LogD (pH = 7.4): 1.782993
• Log P: 1.782993
• Molar Refractivity: 51.3702 cm^3
• Polarizability: 20.894041 Å^3
• Polar Surface Area: 73.06 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false