4-(4-cyanophenoxy)benzene-1-sulfonyl chloride

• ChemBase ID: 266433
• Molecular Formular: C13H8ClNO3S
• Molecular Mass: 293.72552
• Monoisotopic Mass: 292.9913418
• SMILES: S(=O)(=O)(c1ccc(Oc2ccc(C#N)cc2)cc1)Cl
• Canonical SMILES: N#Cc1ccc(cc1)Oc1ccc(cc1)S(=O)(=O)Cl
• InChI: InChI=1S/C13H8ClNO3S/c14-19(16,17)13-7-5-12(6-8-13)18-11-3-1-10(9-15)2-4-11/h1-8H
• InChIKey: NPBRNBLZNUPDMG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-cyanophenoxy)benzene-1-sulfonyl chloride
• IUPAC Traditional name: 4-(4-cyanophenoxy)benzenesulfonyl chloride
• Synonyms: 4-(4-cyanophenoxy)benzene-1-sulfonyl chloride

Database IDs

• MDL Number: MFCD09805978
• PubChem SID: 164322343
• PubChem CID: 22592941

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.2759323
• LogD (pH = 7.4): 3.2759323
• Log P: 3.2759323
• Molar Refractivity: 72.2146 cm^3
• Polarizability: 28.542269 Å^3
• Polar Surface Area: 67.16 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 110 - 112°C
• Hydrophobicity(logP): 1.701

Product Information

• Purity: 95%