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

• ChemBase ID: 74617
• Molecular Formular: C7H5ClN2O2S2
• Molecular Mass: 248.7098
• Monoisotopic Mass: 247.94809709
• SMILES: s1nc2c(n1)ccc(c2S(=O)(=O)Cl)C
• Canonical SMILES: Cc1ccc2c(c1S(=O)(=O)Cl)nsn2
• InChI: InChI=1S/C7H5ClN2O2S2/c1-4-2-3-5-6(10-13-9-5)7(4)14(8,11)12/h2-3H,1H3
• InChIKey: TWWDPSJSTXBULL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-2,1,3-benzothiadiazole-4-sulfonyl chloride
• IUPAC Traditional name: 5-methyl-2,1,3-benzothiadiazole-4-sulfonyl chloride
• Synonyms: 4-(Chlorosulphonyl)-5-methyl-2,1,3-benzothiadiazole; 5-Methyl-2,1,3-benzothiadiazole-4-sulphonyl chloride

Database IDs

• MDL Number: MFCD02232191
• PubChem SID: 162039536
• PubChem CID: 2759786

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: 22.699596 Å^3
• Polar Surface Area: 59.92 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Corrosive