isoquinoline-5-sulfonyl chloride hydrochloride

• ChemBase ID: 92410
• Molecular Formular: C9H7Cl2NO2S
• Molecular Mass: 264.12838
• Monoisotopic Mass: 262.95745483
• SMILES: n1cc2cccc(c2cc1)S(=O)(=O)Cl.Cl
• Canonical SMILES: ClS(=O)(=O)c1cccc2c1ccnc2.Cl
• InChI: InChI=1S/C9H6ClNO2S.ClH/c10-14(12,13)9-3-1-2-7-6-11-5-4-8(7)9;/h1-6H;1H
• InChIKey: GZQNTWHQJJVIAK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: isoquinoline-5-sulfonyl chloride hydrochloride
• IUPAC Traditional name: isoquinoline-5-sulfonyl chloride hydrochloride
• Synonyms: Isoquinoline-5-sulfonyl chloride HCl; isoquinoline-5-sulfonyl chloride hydrochloride; 5-(Chlorosulphonyl)isoquinoline hydrochloride; Isoquinoline-5-sulphonyl chloride hydrochloride 95%; 5-Isoquinolinesulfonyl Chloride Hydrochloride; Isoquinoline-5-sulfonyl Chloride, Hydrochloride

Database IDs

• CAS Number: 84468-15-5; 105627-79-0
• MDL Number: MFCD08272853
• PubChem SID: 162079108
• PubChem CID: 13116932

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

Physical Property

• Solubility: DMSO; Water
• Apperance: White Solid
• Melting Point: 173-183°C; 220 - 222°C
• Hydrophobicity(logP): -0.153

Safety Information

• Storage Condition: -20°C Freezer
• Storage Warning: Corrosive/Moisture Sensitive/Keep Cold/Store under Argon; Moisture Sensitive; Store in Freezer

Product Information

• Purity: 95%; 95+%