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

• ChemBase ID: 30553
• Molecular Formular: C9H9ClO4S
• Molecular Mass: 248.68336
• Monoisotopic Mass: 247.99100745
• SMILES: S(=O)(=O)(c1cc2c(OCCCO2)cc1)Cl
• Canonical SMILES: ClS(=O)(=O)c1ccc2c(c1)OCCCO2
• InChI: InChI=1S/C9H9ClO4S/c10-15(11,12)7-2-3-8-9(6-7)14-5-1-4-13-8/h2-3,6H,1,4-5H2
• InChIKey: ADAGPISZFDLGCR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonyl chloride
• IUPAC Traditional name: 3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonyl chloride
• Synonyms: 3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonyl chloride; 3,4-Dihydro-2H-1,5-benzodioxepin-7-sulphonyl chloride; 3,4-Dihydro-2H-benzo[b][1,4]dioxepine-7-sulfonyl chloride

Database IDs

• CAS Number: 321309-38-0
• MDL Number: MFCD02681959
• PubChem SID: 160993860
• PubChem CID: 2776386

CALCULATED PROPERTIES

• Polarizability: 22.633646 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.4926411
• LogD (pH = 7.4): 1.4926411
• Log P: 1.4926411
• Molar Refractivity: 56.075 cm^3

PROPERTIES

Physical Property

• Melting Point: 41 - 50°C
• Boiling Point: 158-160°C/0.1mm
• Hydrophobicity(logP): 0.253

Safety Information

• Storage Warning: Corrosive; IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 97%