5-(chlorosulfonyl)isoquinoline-1-carboxylic acid

• ChemBase ID: 282323
• Molecular Formular: C10H6ClNO4S
• Molecular Mass: 271.67694
• Monoisotopic Mass: 270.97060636
• SMILES: S(=O)(=O)(c1c2c(c(C(=O)O)ncc2)ccc1)Cl
• Canonical SMILES: OC(=O)c1nccc2c1cccc2S(=O)(=O)Cl
• InChI: InChI=1S/C10H6ClNO4S/c11-17(15,16)8-3-1-2-7-6(8)4-5-12-9(7)10(13)14/h1-5H,(H,13,14)
• InChIKey: DKJJTWRZPRMWKS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(chlorosulfonyl)isoquinoline-1-carboxylic acid
• IUPAC Traditional name: 5-(chlorosulfonyl)isoquinoline-1-carboxylic acid
• Synonyms: 5-(chlorosulfonyl)isoquinoline-1-carboxylic acid

Database IDs

• MDL Number: MFCD17977203
• PubChem SID: 180667854
• PubChem CID: 50990529

CALCULATED PROPERTIES

• Acid pKa: 0.6332897
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.32127216
• LogD (pH = 7.4): -1.6548848
• Log P: 0.9693778
• Molar Refractivity: 61.4297 cm^3
• Polarizability: 25.380466 Å^3
• Polar Surface Area: 84.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 96 - 98°C
• Hydrophobicity(logP): 0.201

Product Information

• Purity: 95%