4-ethoxy-3-fluorobenzene-1-sulfonyl chloride

• ChemBase ID: 118360
• Molecular Formular: C8H8ClFO3S
• Molecular Mass: 238.6637232
• Monoisotopic Mass: 237.98667102
• SMILES: S(=O)(=O)(c1cc(c(cc1)OCC)F)Cl
• Canonical SMILES: CCOc1ccc(cc1F)S(=O)(=O)Cl
• InChI: InChI=1S/C8H8ClFO3S/c1-2-13-8-4-3-6(5-7(8)10)14(9,11)12/h3-5H,2H2,1H3
• InChIKey: LYBSIGBOIHWSAN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-ethoxy-3-fluorobenzene-1-sulfonyl chloride
• IUPAC Traditional name: 4-ethoxy-3-fluorobenzenesulfonyl chloride
• Synonyms: 4-ethoxy-3-fluorobenzenesulfonyl chloride

Database IDs

• MDL Number: MFCD09811071
• PubChem SID: 162102955
• PubChem CID: 20120942

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.2613876
• LogD (pH = 7.4): 2.2613876
• Log P: 2.2613876
• Molar Refractivity: 51.6804 cm^3
• Polarizability: 20.57892 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.541

Product Information

• Purity: 95+%