3-oxo-2H,3H-furo[3,2-h]quinoline-5-sulfonyl chloride

• ChemBase ID: 258611
• Molecular Formular: C11H6ClNO4S
• Molecular Mass: 283.68764
• Monoisotopic Mass: 282.97060636
• SMILES: S(=O)(=O)(c1c2c(c3c(c1)C(=O)CO3)nccc2)Cl
• Canonical SMILES: O=C1COc2c1cc(c1c2nccc1)S(=O)(=O)Cl
• InChI: InChI=1S/C11H6ClNO4S/c12-18(15,16)9-4-7-8(14)5-17-11(7)10-6(9)2-1-3-13-10/h1-4H,5H2
• InChIKey: KBILWKHGUYRKIA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-oxo-2H,3H-furo[3,2-h]quinoline-5-sulfonyl chloride
• IUPAC Traditional name: 3-oxo-2H-furo[3,2-h]quinoline-5-sulfonyl chloride
• Synonyms: 5-oxo-3-oxa-13-azatricyclo[7.4.0.0^{2,6}]trideca-1,6,8,10,12-pentaene-8-sulfonyl chloride

Database IDs

• MDL Number: MFCD11857842
• PubChem SID: 164314521
• PubChem CID: 43810790

CALCULATED PROPERTIES

• Acid pKa: 7.6631055
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.1755399
• LogD (pH = 7.4): 0.98972803
• Log P: 1.1785088
• Molar Refractivity: 64.4804 cm^3
• Polarizability: 26.730213 Å^3
• Polar Surface Area: 73.33 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.364

Product Information

• Purity: 95%