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

• ChemBase ID: 277867
• Molecular Formular: C12H14ClNO3S
• Molecular Mass: 287.76246
• Monoisotopic Mass: 287.03829199
• SMILES: S(=O)(=O)(c1cc2c(CCN(C(=O)C)CC2)cc1)Cl
• Canonical SMILES: CC(=O)N1CCc2c(CC1)ccc(c2)S(=O)(=O)Cl
• InChI: InChI=1S/C12H14ClNO3S/c1-9(15)14-6-4-10-2-3-12(18(13,16)17)8-11(10)5-7-14/h2-3,8H,4-7H2,1H3
• InChIKey: HDYXOGXOWXWJHV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06656949
• PubChem SID: 164333777
• PubChem CID: 11346737

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.4163893
• LogD (pH = 7.4): 1.4163897
• Log P: 1.4163897
• Molar Refractivity: 71.1307 cm^3
• Polarizability: 27.939455 Å^3
• Polar Surface Area: 54.45 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.922

Product Information

• Purity: 95%