4-(2-methoxyphenoxy)benzene-1-sulfonyl chloride

• ChemBase ID: 75398
• Molecular Formular: C13H11ClO4S
• Molecular Mass: 298.74204
• Monoisotopic Mass: 298.00665751
• SMILES: O(c1ccc(cc1)S(=O)(=O)Cl)c1ccccc1OC
• Canonical SMILES: COc1ccccc1Oc1ccc(cc1)S(=O)(=O)Cl
• InChI: InChI=1S/C13H11ClO4S/c1-17-12-4-2-3-5-13(12)18-10-6-8-11(9-7-10)19(14,15)16/h2-9H,1H3
• InChIKey: DKNWPXFCLUKCQB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-methoxyphenoxy)benzene-1-sulfonyl chloride
• IUPAC Traditional name: 4-(2-methoxyphenoxy)benzenesulfonyl chloride
• Synonyms: 4-(2-Methoxyphenoxy)benzenesulphonyl chloride

Database IDs

• CAS Number: 690632-30-5
• MDL Number: MFCD01631898
• PubChem SID: 162040316
• PubChem CID: 2794709

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: 29.236147 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 54-56°C

Safety Information

• Storage Warning: Corrosive/Moisture Sensitive