isoquinoline-5-sulfonyl chloride

• ChemBase ID: 294240
• Molecular Formular: C9H6ClNO2S
• Molecular Mass: 227.66744
• Monoisotopic Mass: 226.98077712
• SMILES: O=S(=O)(c1cccc2c1ccnc2)Cl
• Canonical SMILES: ClS(=O)(=O)c1cccc2c1ccnc2
• InChI: InChI=1S/C9H6ClNO2S/c10-14(12,13)9-3-1-2-7-6-11-5-4-8(7)9/h1-6H
• InChIKey: WHIDHHUCCTYJKA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: isoquinoline-5-sulfonyl chloride
• IUPAC Traditional name: isoquinoline-5-sulfonyl chloride
• Synonyms: Isoquinoline-5-sulfonyl chloride

Database IDs

• CAS Number: 84468-15-5
• MDL Number: MFCD00270016
• PubChem SID: 180679771
• PubChem CID: 3371655

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.6886661
• LogD (pH = 7.4): 1.6913192
• Log P: 1.6913532
• Molar Refractivity: 54.5455 cm^3
• Polarizability: 22.96216 Å^3
• Polar Surface Area: 47.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 98%