7-methyl-2,1,3-benzothiadiazole-4-sulfonyl chloride

• ChemBase ID: 275913
• Molecular Formular: C7H5ClN2O2S2
• Molecular Mass: 248.7098
• Monoisotopic Mass: 247.94809709
• SMILES: c1(c2c(nsn2)c(cc1)C)S(=O)(=O)Cl
• Canonical SMILES: Cc1ccc(c2c1nsn2)S(=O)(=O)Cl
• InChI: InChI=1S/C7H5ClN2O2S2/c1-4-2-3-5(14(8,11)12)7-6(4)9-13-10-7/h2-3H,1H3
• InChIKey: IMVMEDNWLVERLA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-methyl-2,1,3-benzothiadiazole-4-sulfonyl chloride
• IUPAC Traditional name: 7-methyl-2,1,3-benzothiadiazole-4-sulfonyl chloride
• Synonyms: 7-methyl-2,1,3-benzothiadiazole-4-sulfonyl chloride

Database IDs

• MDL Number: MFCD19200172
• PubChem SID: 164331823
• PubChem CID: 54593921

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.5765994
• LogD (pH = 7.4): 2.5765994
• Log P: 2.5765994
• Molar Refractivity: 55.7758 cm^3
• Polarizability: 22.696814 Å^3
• Polar Surface Area: 59.92 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.505

Product Information

• Purity: 95%