3-methylisoquinoline-5-sulfonyl chloride

• ChemBase ID: 88776
• Molecular Formular: C10H8ClNO2S
• Molecular Mass: 241.69402
• Monoisotopic Mass: 240.99642718
• SMILES: n1cc2cccc(c2cc1C)S(=O)(=O)Cl
• Canonical SMILES: Cc1ncc2c(c1)c(ccc2)S(=O)(=O)Cl
• InChI: InChI=1S/C10H8ClNO2S/c1-7-5-9-8(6-12-7)3-2-4-10(9)15(11,13)14/h2-6H,1H3
• InChIKey: QLIQMMPZJXCVPK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methylisoquinoline-5-sulfonyl chloride
• IUPAC Traditional name: 3-methylisoquinoline-5-sulfonyl chloride
• Synonyms: 5-(Chlorosulphonyl)-3-methylisoquinoline; 3-Methylisoquinoline-5-sulphonyl chloride

Database IDs

• MDL Number: MFCD11052648
• PubChem SID: 162075683
• PubChem CID: 10988440

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.8054664
• LogD (pH = 7.4): 1.8225014
• Log P: 1.8227234
• Molar Refractivity: 59.137 cm^3
• Polarizability: 24.722624 Å^3
• Polar Surface Area: 47.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant/Keep Cold