1-oxo-1,2,3,4-tetrahydroisoquinoline-7-sulfonyl chloride

• ChemBase ID: 275412
• Molecular Formular: C9H8ClNO3S
• Molecular Mass: 245.68272
• Monoisotopic Mass: 244.9913418
• SMILES: S(=O)(=O)(c1cc2C(=O)NCCc2cc1)Cl
• Canonical SMILES: O=C1NCCc2c1cc(cc2)S(=O)(=O)Cl
• InChI: InChI=1S/C9H8ClNO3S/c10-15(13,14)7-2-1-6-3-4-11-9(12)8(6)5-7/h1-2,5H,3-4H2,(H,11,12)
• InChIKey: AAKHUSHVJIHFLT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-oxo-1,2,3,4-tetrahydroisoquinoline-7-sulfonyl chloride
• IUPAC Traditional name: 1-oxo-3,4-dihydro-2H-isoquinoline-7-sulfonyl chloride
• Synonyms: 1-oxo-1,2,3,4-tetrahydroisoquinoline-7-sulfonyl chloride

Database IDs

• MDL Number: MFCD09810455
• PubChem SID: 164331322
• PubChem CID: 18071374

CALCULATED PROPERTIES

• Acid pKa: 13.705615
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0337536
• LogD (pH = 7.4): 1.0337535
• Log P: 1.0337538
• Molar Refractivity: 57.5369 cm^3
• Polarizability: 22.265917 Å^3
• Polar Surface Area: 63.24 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 188 - 190°C
• Hydrophobicity(logP): -0.976

Product Information

• Purity: 95%