3-methylquinoline-8-sulfonyl chloride

• ChemBase ID: 174215
• Molecular Formular: C10H8ClNO2S
• Molecular Mass: 241.69402
• Monoisotopic Mass: 240.99642718
• SMILES: c1cc(c2c(c1)cc(cn2)C)S(=O)(=O)Cl
• Canonical SMILES: Cc1cnc2c(c1)cccc2S(=O)(=O)Cl
• InChI: InChI=1S/C10H8ClNO2S/c1-7-5-8-3-2-4-9(15(11,13)14)10(8)12-6-7/h2-6H,1H3
• InChIKey: XCMAYGDQKTWICK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methylquinoline-8-sulfonyl chloride
• IUPAC Traditional name: 3-methylquinoline-8-sulfonyl chloride
• Synonyms: 8-Chlorosulfonyl-3-methylquinoline; 3-Methyl-8-quinolinesulfonyl Chloride; 3-methylquinoline-8-sulfonyl chloride

Database IDs

• CAS Number: 74863-82-4
• MDL Number: MFCD02683367
• PubChem SID: 164230125
• PubChem CID: 3574807

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.5906222
• LogD (pH = 7.4): 2.5906248
• Log P: 2.5906248
• Molar Refractivity: 59.2147 cm^3
• Polarizability: 24.73018 Å^3
• Polar Surface Area: 47.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Ethyl Acetate
• Apperance: Off-White to Pale Brown Solid
• Melting Point: 158-159°C
• Hydrophobicity(logP): 0.556

Safety Information

• Storage Condition: -20°C Freezer
• Storage Warning: Moisture Sensitive - Store Under Inert Atmosphere

Product Information

• Purity: 95%; 95+%