decahydroquinoline-1-sulfonyl chloride

• ChemBase ID: 235803
• Molecular Formular: C9H16ClNO2S
• Molecular Mass: 237.74684
• Monoisotopic Mass: 237.05902744
• SMILES: S(=O)(=O)(N1C2C(CCC1)CCCC2)Cl
• Canonical SMILES: ClS(=O)(=O)N1CCCC2C1CCCC2
• InChI: InChI=1S/C9H16ClNO2S/c10-14(12,13)11-7-3-5-8-4-1-2-6-9(8)11/h8-9H,1-7H2
• InChIKey: BNQYEMFKTOEOFX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: decahydroquinoline-1-sulfonyl chloride
• IUPAC Traditional name: octahydro-2H-quinoline-1-sulfonyl chloride
• Synonyms: decahydroquinoline-1-sulfonyl chloride

Database IDs

• MDL Number: MFCD12095780
• PubChem SID: 164291713
• PubChem CID: 43628143

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.9315996
• LogD (pH = 7.4): 1.9315996
• Log P: 1.9315996
• Molar Refractivity: 57.0265 cm^3
• Polarizability: 23.124102 Å^3
• Polar Surface Area: 37.38 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 34 - 36°C
• Hydrophobicity(logP): 2.392

Product Information

• Purity: 95%