4-ethoxynaphthalene-1-sulfonyl chloride

• ChemBase ID: 262263
• Molecular Formular: C12H11ClO3S
• Molecular Mass: 270.73194
• Monoisotopic Mass: 270.01174289
• SMILES: S(=O)(=O)(c1c2c(c(cc1)OCC)cccc2)Cl
• Canonical SMILES: CCOc1ccc(c2c1cccc2)S(=O)(=O)Cl
• InChI: InChI=1S/C12H11ClO3S/c1-2-16-11-7-8-12(17(13,14)15)10-6-4-3-5-9(10)11/h3-8H,2H2,1H3
• InChIKey: UMUUBVDEZWLVED-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-ethoxynaphthalene-1-sulfonyl chloride
• IUPAC Traditional name: 4-ethoxynaphthalene-1-sulfonyl chloride
• Synonyms: 4-ethoxynaphthalene-1-sulfonyl chloride; 4-ethoxy-1-naphthalenesulfonyl chloride

Database IDs

• CAS Number: 91222-55-8
• MDL Number: MFCD09044337
• PubChem SID: 164318173
• PubChem CID: 16772030

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.1081624
• LogD (pH = 7.4): 3.1081624
• Log P: 3.1081624
• Molar Refractivity: 67.9142 cm^3
• Polarizability: 28.212036 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 98 - 100°C
• Hydrophobicity(logP): 1.792

Product Information

• Purity: 95%