4-ethoxy-3-phenylbenzene-1-sulfonyl chloride

• ChemBase ID: 269518
• Molecular Formular: C14H13ClO3S
• Molecular Mass: 296.76922
• Monoisotopic Mass: 296.02739296
• SMILES: S(=O)(=O)(c1cc(c(cc1)OCC)c1ccccc1)Cl
• Canonical SMILES: CCOc1ccc(cc1c1ccccc1)S(=O)(=O)Cl
• InChI: InChI=1S/C14H13ClO3S/c1-2-18-14-9-8-12(19(15,16)17)10-13(14)11-6-4-3-5-7-11/h3-10H,2H2,1H3
• InChIKey: LPARWRBLYOTAOF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-ethoxy-3-phenylbenzene-1-sulfonyl chloride
• IUPAC Traditional name: 4-ethoxy-3-phenylbenzenesulfonyl chloride
• Synonyms: 4-ethoxy-3-phenylbenzene-1-sulfonyl chloride

Database IDs

• MDL Number: MFCD12550989
• PubChem SID: 164325428
• PubChem CID: 43246996

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.7659109
• LogD (pH = 7.4): 3.7659109
• Log P: 3.7659109
• Molar Refractivity: 76.6002 cm^3
• Polarizability: 31.641933 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 78 - 80°C
• Hydrophobicity(logP): 1.946

Product Information

• Purity: 95%