decahydroisoquinoline-2-sulfonyl chloride

• ChemBase ID: 279805
• Molecular Formular: C9H16ClNO2S
• Molecular Mass: 237.74684
• Monoisotopic Mass: 237.05902744
• SMILES: S(=O)(=O)(N1CC2C(CC1)CCCC2)Cl
• Canonical SMILES: ClS(=O)(=O)N1CCC2C(C1)CCCC2
• InChI: InChI=1S/C9H16ClNO2S/c10-14(12,13)11-6-5-8-3-1-2-4-9(8)7-11/h8-9H,1-7H2
• InChIKey: UXYLNEDQPMFVRY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: decahydroisoquinoline-2-sulfonyl chloride
• IUPAC Traditional name: octahydro-1H-isoquinoline-2-sulfonyl chloride
• Synonyms: octahydroisoquinoline-2(1H)-sulfonyl chloride

Database IDs

• MDL Number: MFCD08444923
• PubChem SID: 164335715
• PubChem CID: 16228357

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.72409
• LogD (pH = 7.4): 1.72409
• Log P: 1.72409
• Molar Refractivity: 57.2333 cm^3
• Polarizability: 23.124052 Å^3
• Polar Surface Area: 37.38 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.392

Product Information

• Purity: 95%