quinolin-8-ylmethanesulfonyl chloride hydrochloride

• ChemBase ID: 264524
• Molecular Formular: C10H9Cl2NO2S
• Molecular Mass: 278.15496
• Monoisotopic Mass: 276.97310489
• SMILES: S(=O)(=O)(Cc1c2ncccc2ccc1)Cl.Cl
• Canonical SMILES: ClS(=O)(=O)Cc1cccc2c1nccc2.Cl
• InChI: InChI=1S/C10H8ClNO2S.ClH/c11-15(13,14)7-9-4-1-3-8-5-2-6-12-10(8)9;/h1-6H,7H2;1H
• InChIKey: HNUYOHNQPQGQLZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: quinolin-8-ylmethanesulfonyl chloride hydrochloride
• IUPAC Traditional name: quinolin-8-ylmethanesulfonyl chloride hydrochloride
• Synonyms: quinolin-8-ylmethanesulfonyl chloride hydrochloride

Database IDs

• MDL Number: MFCD13368239
• PubChem SID: 164320434
• PubChem CID: 47002222

CALCULATED PROPERTIES

• Acid pKa: 17.49318
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.8238543
• LogD (pH = 7.4): 1.839141
• Log P: 1.8393397
• Molar Refractivity: 58.7609 cm^3
• Polarizability: 24.835379 Å^3
• Polar Surface Area: 47.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 221 - 223°C
• Hydrophobicity(logP): 0.322

Product Information

• Purity: 95%