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

• ChemBase ID: 249601
• Molecular Formular: C14H13ClO4S
• Molecular Mass: 312.76862
• Monoisotopic Mass: 312.02230758
• SMILES: S(=O)(=O)(c1ccc(Oc2ccc(cc2)OCC)cc1)Cl
• Canonical SMILES: CCOc1ccc(cc1)Oc1ccc(cc1)S(=O)(=O)Cl
• InChI: InChI=1S/C14H13ClO4S/c1-2-18-11-3-5-12(6-4-11)19-13-7-9-14(10-8-13)20(15,16)17/h3-10H,2H2,1H3
• InChIKey: KLIXUELBAKMDHO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD07323189
• PubChem SID: 164305511
• PubChem CID: 4962521

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.6189728
• LogD (pH = 7.4): 3.6189728
• Log P: 3.6189728
• Molar Refractivity: 77.7048 cm^3
• Polarizability: 31.065628 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 58 - 60°C
• Hydrophobicity(logP): 2.716

Product Information

• Purity: 95%