8-(chlorosulfonyl)quinoline-6-carboxylic acid

• ChemBase ID: 282531
• Molecular Formular: C10H6ClNO4S
• Molecular Mass: 271.67694
• Monoisotopic Mass: 270.97060636
• SMILES: S(=O)(=O)(c1c2c(cc(c1)C(=O)O)cccn2)Cl
• Canonical SMILES: OC(=O)c1cc2cccnc2c(c1)S(=O)(=O)Cl
• InChI: InChI=1S/C10H6ClNO4S/c11-17(15,16)8-5-7(10(13)14)4-6-2-1-3-12-9(6)8/h1-5H,(H,13,14)
• InChIKey: VTWHRNQHOANPEO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-(chlorosulfonyl)quinoline-6-carboxylic acid
• IUPAC Traditional name: 8-(chlorosulfonyl)quinoline-6-carboxylic acid
• Synonyms: 8-(chlorosulfonyl)quinoline-6-carboxylic acid

Database IDs

• MDL Number: MFCD18089639
• PubChem SID: 180668062
• PubChem CID: 50990517

CALCULATED PROPERTIES

• Acid pKa: 3.84291
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.07390533
• LogD (pH = 7.4): -1.5074209
• Log P: 1.7347864
• Molar Refractivity: 61.4297 cm^3
• Polarizability: 25.377079 Å^3
• Polar Surface Area: 84.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.108

Product Information

• Purity: 95%