4-ethoxy-3-methylbenzene-1-sulfonyl chloride

• ChemBase ID: 114545
• Molecular Formular: C9H11ClO3S
• Molecular Mass: 234.69984
• Monoisotopic Mass: 234.01174289
• SMILES: S(=O)(=O)(c1cc(c(cc1)OCC)C)Cl
• Canonical SMILES: CCOc1ccc(cc1C)S(=O)(=O)Cl
• InChI: InChI=1S/C9H11ClO3S/c1-3-13-9-5-4-8(6-7(9)2)14(10,11)12/h4-6H,3H2,1-2H3
• InChIKey: JRNNYBPPOSWFCO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-ethoxy-3-methylbenzene-1-sulfonyl chloride
• IUPAC Traditional name: 4-ethoxy-3-methylbenzenesulfonyl chloride
• Synonyms: 4-ethoxy-3-methylbenzenesulfonyl chloride

Database IDs

• CAS Number: 69129-64-2
• MDL Number: MFCD08752805
• PubChem SID: 162099463
• PubChem CID: 17389860

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.632107
• LogD (pH = 7.4): 2.632107
• Log P: 2.632107
• Molar Refractivity: 56.5052 cm^3
• Polarizability: 22.534767 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 70 - 72°C
• Partition Coefficient: 2.686
• Hydrophobicity(logP): 1.117

Product Information

• Purity: 95%; 95+%