(E)-N-(2,3-dihydro-1,4-benzodioxine-6-sulfonyl)benzene-1-carbonimidoyl chloride

• ChemBase ID: 229319
• Molecular Formular: C15H12ClNO4S
• Molecular Mass: 337.77808
• Monoisotopic Mass: 337.01755655
• SMILES: S(=O)(=O)(/N=C(\c1ccccc1)/Cl)c1cc2c(OCCO2)cc1
• Canonical SMILES: Cl/C(=N/S(=O)(=O)c1ccc2c(c1)OCCO2)/c1ccccc1
• InChI: InChI=1S/C15H12ClNO4S/c16-15(11-4-2-1-3-5-11)17-22(18,19)12-6-7-13-14(10-12)21-9-8-20-13/h1-7,10H,8-9H2/b17-15+
• InChIKey: IHVBYDJTUSGCBT-BMRADRMJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (E)-N-(2,3-dihydro-1,4-benzodioxine-6-sulfonyl)benzene-1-carbonimidoyl chloride
• IUPAC Traditional name: (E)-N-(2,3-dihydro-1,4-benzodioxine-6-sulfonyl)benzene-1-carbonimidoyl chloride
• Synonyms: 2,3-Dihydro-benzo[1,4]dioxine-6-sulfonic acid chloro-phenyl-methyleneamide

Database IDs

• MDL Number: MFCD06660590
• PubChem SID: 164285229
• PubChem CID: 5934909

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.8360224
• LogD (pH = 7.4): 2.8360224
• Log P: 2.8360224
• Molar Refractivity: 83.3031 cm^3
• Polarizability: 32.821613 Å^3
• Polar Surface Area: 64.96 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95%