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

• ChemBase ID: 236410
• Molecular Formular: C10H10ClNO3S
• Molecular Mass: 259.7093
• Monoisotopic Mass: 259.00699187
• SMILES: S(=O)(=O)(c1cc2C(=O)NCCCc2cc1)Cl
• Canonical SMILES: O=C1NCCCc2c1cc(cc2)S(=O)(=O)Cl
• InChI: InChI=1S/C10H10ClNO3S/c11-16(14,15)8-4-3-7-2-1-5-12-10(13)9(7)6-8/h3-4,6H,1-2,5H2,(H,12,13)
• InChIKey: DOIUWIROSAYQGO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09811209
• PubChem SID: 164292320
• PubChem CID: 18071375

CALCULATED PROPERTIES

• Acid pKa: 13.948192
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4783221
• LogD (pH = 7.4): 1.4783223
• Log P: 1.4783224
• Molar Refractivity: 62.1379 cm^3
• Polarizability: 24.085915 Å^3
• Polar Surface Area: 63.24 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.567

Product Information

• Purity: 95%