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

• ChemBase ID: 256815
• Molecular Formular: C10H10ClNO3S
• Molecular Mass: 259.7093
• Monoisotopic Mass: 259.00699187
• SMILES: S(=O)(=O)(c1cc2c(NC(=O)CCC2)cc1)Cl
• Canonical SMILES: O=C1CCCc2c(N1)ccc(c2)S(=O)(=O)Cl
• InChI: InChI=1S/C10H10ClNO3S/c11-16(14,15)8-4-5-9-7(6-8)2-1-3-10(13)12-9/h4-6H,1-3H2,(H,12,13)
• InChIKey: QCHLNSXHASMIBN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 927869-56-5
• MDL Number: MFCD11099485
• PubChem SID: 164312725
• PubChem CID: 16095019

CALCULATED PROPERTIES

• Acid pKa: 13.039787
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.9074905
• LogD (pH = 7.4): 1.9074897
• Log P: 1.9074905
• Molar Refractivity: 62.9811 cm^3
• Polarizability: 24.278837 Å^3
• Polar Surface Area: 63.24 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 208 - 210°C
• Hydrophobicity(logP): -0.267

Product Information

• Purity: 95%