8-nitro-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonyl chloride

• ChemBase ID: 253294
• Molecular Formular: C9H8ClNO6S
• Molecular Mass: 293.68092
• Monoisotopic Mass: 292.97608566
• SMILES: c1(c([N+](=O)[O-])cc2c(c1)OCCCO2)S(=O)(=O)Cl
• Canonical SMILES: [O-][N+](=O)c1cc2OCCCOc2cc1S(=O)(=O)Cl
• InChI: InChI=1S/C9H8ClNO6S/c10-18(14,15)9-5-8-7(4-6(9)11(12)13)16-2-1-3-17-8/h4-5H,1-3H2
• InChIKey: XRDCWJOKVBILGR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-nitro-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonyl chloride
• IUPAC Traditional name: 8-nitro-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonyl chloride
• Synonyms: 8-nitro-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonyl chloride

Database IDs

• MDL Number: MFCD09040426
• PubChem SID: 164309204
• PubChem CID: 16227739

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 1.4326253
• LogD (pH = 7.4): 1.4326253
• Log P: 1.4326253
• Molar Refractivity: 63.3997 cm^3
• Polarizability: 24.703688 Å^3
• Polar Surface Area: 98.42 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 125 - 127°C
• Hydrophobicity(logP): 0.276

Product Information

• Purity: 95%