5,7-dimethyl-2,1,3-benzoxadiazole-4-sulfonyl chloride

• ChemBase ID: 309277
• Molecular Formular: C8H7ClN2O3S
• Molecular Mass: 246.67078
• Monoisotopic Mass: 245.98659077
• SMILES: c12c(S(=O)(=O)Cl)c(cc(c1non2)C)C
• Canonical SMILES: Cc1cc(C)c2c(c1S(=O)(=O)Cl)non2
• InChI: InChI=1S/C8H7ClN2O3S/c1-4-3-5(2)8(15(9,12)13)7-6(4)10-14-11-7/h3H,1-2H3
• InChIKey: KFIKFRDBDZKOMA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,7-dimethyl-2,1,3-benzoxadiazole-4-sulfonyl chloride
• IUPAC Traditional name: 5,7-dimethyl-2,1,3-benzoxadiazole-4-sulfonyl chloride
• Synonyms: 5,7-dimethyl-2,1,3-benzoxadiazole-4-sulfonyl chloride

Database IDs

• CAS Number: 1256643-55-6
• MDL Number: MFCD18381909

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.2964144
• LogD (pH = 7.4): 2.2964144
• Log P: 2.2964144
• Molar Refractivity: 56.4114 cm^3
• Polarizability: 22.640566 Å^3
• Polar Surface Area: 73.06 Å^2