7-methoxy-2,1,3-benzoxadiazole-4-sulfonyl chloride

• ChemBase ID: 56040
• Molecular Formular: C7H5ClN2O4S
• Molecular Mass: 248.6436
• Monoisotopic Mass: 247.96585533
• SMILES: c1c(c2c(c(c1)S(=O)(=O)Cl)non2)OC
• Canonical SMILES: COc1ccc(c2c1non2)S(=O)(=O)Cl
• InChI: InChI=1S/C7H5ClN2O4S/c1-13-4-2-3-5(15(8,11)12)7-6(4)9-14-10-7/h2-3H,1H3
• InChIKey: TZIXZEFXYVOSTH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-methoxy-2,1,3-benzoxadiazole-4-sulfonyl chloride
• IUPAC Traditional name: 7-methoxy-2,1,3-benzoxadiazole-4-sulfonyl chloride
• Synonyms: 7-Methoxy-2,1,3-benzoxadiazole-4-sulfonyl chloride

Database IDs

• CAS Number: 944780-94-3
• MDL Number: MFCD11854554
• PubChem SID: 162060803
• PubChem CID: 25238451

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.1119002
• LogD (pH = 7.4): 1.1119002
• Log P: 1.1119002
• Molar Refractivity: 52.7922 cm^3
• Polarizability: 21.713087 Å^3
• Polar Surface Area: 82.29 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false