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

• ChemBase ID: 263589
• Molecular Formular: C7H4Cl2N2O2S
• Molecular Mass: 251.08986
• Monoisotopic Mass: 249.93705374
• SMILES: S(=O)(=O)(c1cc2nc([nH]c2cc1)Cl)Cl
• Canonical SMILES: Clc1[nH]c2c(n1)cc(cc2)S(=O)(=O)Cl
• InChI: InChI=1S/C7H4Cl2N2O2S/c8-7-10-5-2-1-4(14(9,12)13)3-6(5)11-7/h1-3H,(H,10,11)
• InChIKey: WODMMLHYNJMLBJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09737820
• PubChem SID: 164319499
• PubChem CID: 10083492

CALCULATED PROPERTIES

• Acid pKa: 8.339964
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.119219
• LogD (pH = 7.4): 2.078682
• Log P: 2.1198213
• Molar Refractivity: 54.1886 cm^3
• Polarizability: 22.724516 Å^3
• Polar Surface Area: 62.82 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.41

Product Information

• Purity: 95%