4-(quinolin-8-yloxy)benzene-1-sulfonyl chloride

• ChemBase ID: 266079
• Molecular Formular: C15H10ClNO3S
• Molecular Mass: 319.7628
• Monoisotopic Mass: 319.00699187
• SMILES: S(=O)(=O)(c1ccc(Oc2c3ncccc3ccc2)cc1)Cl
• Canonical SMILES: ClS(=O)(=O)c1ccc(cc1)Oc1cccc2c1nccc2
• InChI: InChI=1S/C15H10ClNO3S/c16-21(18,19)13-8-6-12(7-9-13)20-14-5-1-3-11-4-2-10-17-15(11)14/h1-10H
• InChIKey: NKAGBUGPEMXEBV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(quinolin-8-yloxy)benzene-1-sulfonyl chloride
• IUPAC Traditional name: 4-(quinolin-8-yloxy)benzenesulfonyl chloride
• Synonyms: 4-(quinolin-8-yloxy)benzene-1-sulfonyl chloride

Database IDs

• MDL Number: MFCD13376004
• PubChem SID: 164321989
• PubChem CID: 43108584

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.5768046
• LogD (pH = 7.4): 3.577482
• Log P: 3.5774906
• Molar Refractivity: 80.4143 cm^3
• Polarizability: 33.28224 Å^3
• Polar Surface Area: 56.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 94 - 96°C
• Hydrophobicity(logP): 2.155

Product Information

• Purity: 95%