1-methyl-1H-1,3-benzodiazole-5-sulfonyl chloride

• ChemBase ID: 275984
• Molecular Formular: C8H7ClN2O2S
• Molecular Mass: 230.67138
• Monoisotopic Mass: 229.99167615
• SMILES: S(=O)(=O)(c1cc2ncn(c2cc1)C)Cl
• Canonical SMILES: Cn1cnc2c1ccc(c2)S(=O)(=O)Cl
• InChI: InChI=1S/C8H7ClN2O2S/c1-11-5-10-7-4-6(14(9,12)13)2-3-8(7)11/h2-5H,1H3
• InChIKey: OOPRJSVWFDUCQH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-1H-1,3-benzodiazole-5-sulfonyl chloride
• IUPAC Traditional name: 1-methyl-1,3-benzodiazole-5-sulfonyl chloride
• Synonyms: 1-methyl-1H-1,3-benzodiazole-5-sulfonyl chloride

Database IDs

• MDL Number: MFCD19200528
• PubChem SID: 164331894
• PubChem CID: 54593947

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.4196517
• LogD (pH = 7.4): 1.4293575
• Log P: 1.429483
• Molar Refractivity: 54.0594 cm^3
• Polarizability: 22.4598 Å^3
• Polar Surface Area: 51.96 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.391

Product Information

• Purity: 95%