2-phenyl-1H-1,3-benzodiazole-5-sulfonyl chloride

• ChemBase ID: 268845
• Molecular Formular: C13H9ClN2O2S
• Molecular Mass: 292.74076
• Monoisotopic Mass: 292.00732622
• SMILES: S(=O)(=O)(c1cc2nc([nH]c2cc1)c1ccccc1)Cl
• Canonical SMILES: ClS(=O)(=O)c1ccc2c(c1)nc([nH]2)c1ccccc1
• InChI: InChI=1S/C13H9ClN2O2S/c14-19(17,18)10-6-7-11-12(8-10)16-13(15-11)9-4-2-1-3-5-9/h1-8H,(H,15,16)
• InChIKey: VQRYFZAADGPXBH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-phenyl-1H-1,3-benzodiazole-5-sulfonyl chloride
• IUPAC Traditional name: 2-phenyl-1H-1,3-benzodiazole-5-sulfonyl chloride
• Synonyms: 2-phenyl-1H-1,3-benzodiazole-5-sulfonyl chloride

Database IDs

• MDL Number: MFCD12022621
• PubChem SID: 164324755
• PubChem CID: 19593954

CALCULATED PROPERTIES

• Acid pKa: 10.416984
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.2270267
• LogD (pH = 7.4): 3.2301662
• Log P: 3.2305772
• Molar Refractivity: 84.2643 cm^3
• Polarizability: 30.923948 Å^3
• Polar Surface Area: 62.82 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.691

Product Information

• Purity: 95%