5-oxo-2,3,4,5-tetrahydro-1,4-benzoxazepine-7-sulfonyl chloride

• ChemBase ID: 247962
• Molecular Formular: C9H8ClNO4S
• Molecular Mass: 261.68212
• Monoisotopic Mass: 260.98625642
• SMILES: S(=O)(=O)(c1cc2C(=O)NCCOc2cc1)Cl
• Canonical SMILES: O=C1NCCOc2c1cc(cc2)S(=O)(=O)Cl
• InChI: InChI=1S/C9H8ClNO4S/c10-16(13,14)6-1-2-8-7(5-6)9(12)11-3-4-15-8/h1-2,5H,3-4H2,(H,11,12)
• InChIKey: ZGRKUHQSLAKKEJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-oxo-2,3,4,5-tetrahydro-1,4-benzoxazepine-7-sulfonyl chloride
• IUPAC Traditional name: 5-oxo-3,4-dihydro-2H-1,4-benzoxazepine-7-sulfonyl chloride
• Synonyms: 5-oxo-2,3,4,5-tetrahydro-1,4-benzoxazepine-7-sulfonyl chloride

Database IDs

• MDL Number: MFCD22416192
• PubChem SID: 164303872
• PubChem CID: 71425688

CALCULATED PROPERTIES

• Acid pKa: 13.102366
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.664669
• LogD (pH = 7.4): 0.6646682
• Log P: 0.664669
• Molar Refractivity: 58.7215 cm^3
• Polarizability: 23.015017 Å^3
• Polar Surface Area: 72.47 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.994

Product Information

• Purity: 95%