3-(4-methoxyphenoxy)benzene-1-sulfonyl chloride

• ChemBase ID: 76108
• Molecular Formular: C13H11ClO4S
• Molecular Mass: 298.74204
• Monoisotopic Mass: 298.00665751
• SMILES: S(=O)(=O)(c1cccc(c1)Oc1ccc(cc1)OC)Cl
• Canonical SMILES: COc1ccc(cc1)Oc1cccc(c1)S(=O)(=O)Cl
• InChI: InChI=1S/C13H11ClO4S/c1-17-10-5-7-11(8-6-10)18-12-3-2-4-13(9-12)19(14,15)16/h2-9H,1H3
• InChIKey: AJOQSSVXIOABPK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-methoxyphenoxy)benzene-1-sulfonyl chloride
• IUPAC Traditional name: 3-(4-methoxyphenoxy)benzenesulfonyl chloride
• Synonyms: [3-(4-methoxyphenoxy)phenyl]sulphonyl chloride

Database IDs

• MDL Number: MFCD02089484
• PubChem SID: 162041023
• PubChem CID: 3682130

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.2621648
• LogD (pH = 7.4): 3.2621648
• Log P: 3.2621648
• Molar Refractivity: 72.9562 cm^3
• Polarizability: 29.234596 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true