8-methoxy-2-oxo-2,3,4,5-tetrahydro-1H-1-benzazepine-7-sulfonyl chloride

• ChemBase ID: 237569
• Molecular Formular: C11H12ClNO4S
• Molecular Mass: 289.73528
• Monoisotopic Mass: 289.01755655
• SMILES: S(=O)(=O)(c1c(cc2NC(=O)CCCc2c1)OC)Cl
• Canonical SMILES: COc1cc2NC(=O)CCCc2cc1S(=O)(=O)Cl
• InChI: InChI=1S/C11H12ClNO4S/c1-17-9-6-8-7(3-2-4-11(14)13-8)5-10(9)18(12,15)16/h5-6H,2-4H2,1H3,(H,13,14)
• InChIKey: JTLFDEWTUMOTPR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-methoxy-2-oxo-2,3,4,5-tetrahydro-1H-1-benzazepine-7-sulfonyl chloride
• IUPAC Traditional name: 8-methoxy-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-sulfonyl chloride
• Synonyms: 8-methoxy-2-oxo-2,3,4,5-tetrahydro-1H-1-benzazepine-7-sulfonyl chloride

Database IDs

• MDL Number: MFCD22391933
• PubChem SID: 164293479
• PubChem CID: 71755956

CALCULATED PROPERTIES

• Polar Surface Area: 72.47 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 12.800511
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.7498193
• LogD (pH = 7.4): 1.7498176
• Log P: 1.7498193
• Molar Refractivity: 69.4443 cm^3
• Polarizability: 26.837887 Å^3

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.192

Product Information

• Purity: 95%