4-cyano-3-ethoxybenzene-1-sulfonyl chloride

• ChemBase ID: 247151
• Molecular Formular: C9H8ClNO3S
• Molecular Mass: 245.68272
• Monoisotopic Mass: 244.9913418
• SMILES: S(=O)(=O)(c1cc(c(C#N)cc1)OCC)Cl
• Canonical SMILES: CCOc1cc(ccc1C#N)S(=O)(=O)Cl
• InChI: InChI=1S/C9H8ClNO3S/c1-2-14-9-5-8(15(10,12)13)4-3-7(9)6-11/h3-5H,2H2,1H3
• InChIKey: XIZRNNXWVXSAOI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-cyano-3-ethoxybenzene-1-sulfonyl chloride
• IUPAC Traditional name: 4-cyano-3-ethoxybenzenesulfonyl chloride
• Synonyms: 4-cyano-3-ethoxybenzene-1-sulfonyl chloride

Database IDs

• MDL Number: MFCD19200520
• PubChem SID: 164303061
• PubChem CID: 55280879

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.9747818
• LogD (pH = 7.4): 1.9747818
• Log P: 1.9747818
• Molar Refractivity: 57.1856 cm^3
• Polarizability: 22.646076 Å^3
• Polar Surface Area: 67.16 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.376

Product Information

• Purity: 95%