4-[2-(ethanesulfonyl)ethoxy]benzene-1-sulfonyl chloride

• ChemBase ID: 265614
• Molecular Formular: C10H13ClO5S2
• Molecular Mass: 312.79022
• Monoisotopic Mass: 311.9892932
• SMILES: S(=O)(=O)(c1ccc(cc1)OCCS(=O)(=O)CC)Cl
• Canonical SMILES: CCS(=O)(=O)CCOc1ccc(cc1)S(=O)(=O)Cl
• InChI: InChI=1S/C10H13ClO5S2/c1-2-17(12,13)8-7-16-9-3-5-10(6-4-9)18(11,14)15/h3-6H,2,7-8H2,1H3
• InChIKey: JHZPMGZBIWIJAD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-(ethanesulfonyl)ethoxy]benzene-1-sulfonyl chloride
• IUPAC Traditional name: 4-[2-(ethanesulfonyl)ethoxy]benzenesulfonyl chloride
• Synonyms: 4-[2-(ethanesulfonyl)ethoxy]benzene-1-sulfonyl chloride

Database IDs

• MDL Number: MFCD12864698
• PubChem SID: 164321524
• PubChem CID: 47002467

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.9505673
• LogD (pH = 7.4): 0.9505673
• Log P: 0.9505673
• Molar Refractivity: 69.4484 cm^3
• Polarizability: 28.732185 Å^3
• Polar Surface Area: 77.51 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 92 - 94°C
• Hydrophobicity(logP): -0.602

Product Information

• Purity: 95%