2-(3-chlorophenyl)-1H-1,3-benzodiazole-5-sulfonyl chloride

• ChemBase ID: 275202
• Molecular Formular: C13H8Cl2N2O2S
• Molecular Mass: 327.18582
• Monoisotopic Mass: 325.96835387
• SMILES: S(=O)(=O)(c1cc2nc([nH]c2cc1)c1cc(Cl)ccc1)Cl
• Canonical SMILES: Clc1cccc(c1)c1nc2c([nH]1)ccc(c2)S(=O)(=O)Cl
• InChI: InChI=1S/C13H8Cl2N2O2S/c14-9-3-1-2-8(6-9)13-16-11-5-4-10(20(15,18)19)7-12(11)17-13/h1-7H,(H,16,17)
• InChIKey: DTWREZGBPWFMMC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD18839125
• PubChem SID: 164331112
• PubChem CID: 54593576

CALCULATED PROPERTIES

• Acid pKa: 10.375526
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.8313556
• LogD (pH = 7.4): 3.8341777
• Log P: 3.834622
• Molar Refractivity: 89.0691 cm^3
• Polarizability: 32.80507 Å^3
• Polar Surface Area: 62.82 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.425

Product Information

• Purity: 95%