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

• ChemBase ID: 276460
• Molecular Formular: C9H8Cl2O4S
• Molecular Mass: 283.12842
• Monoisotopic Mass: 281.9520351
• SMILES: S(=O)(=O)(c1cc2c(cc1Cl)OCCCO2)Cl
• Canonical SMILES: Clc1cc2OCCCOc2cc1S(=O)(=O)Cl
• InChI: InChI=1S/C9H8Cl2O4S/c10-6-4-7-8(15-3-1-2-14-7)5-9(6)16(11,12)13/h4-5H,1-3H2
• InChIKey: MYRQVRRGEDIFSZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11104449
• PubChem SID: 164332370
• PubChem CID: 43152806

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.096686
• LogD (pH = 7.4): 2.096686
• Log P: 2.096686
• Molar Refractivity: 60.8798 cm^3
• Polarizability: 24.622007 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 92 - 94°C
• Hydrophobicity(logP): 1.037

Product Information

• Purity: 95%