2-ethyl-5-nitrobenzene-1-sulfonyl chloride

• ChemBase ID: 257841
• Molecular Formular: C8H8ClNO4S
• Molecular Mass: 249.67142
• Monoisotopic Mass: 248.98625642
• SMILES: S(=O)(=O)(c1cc([N+](=O)[O-])ccc1CC)Cl
• Canonical SMILES: CCc1ccc(cc1S(=O)(=O)Cl)[N+](=O)[O-]
• InChI: InChI=1S/C8H8ClNO4S/c1-2-6-3-4-7(10(11)12)5-8(6)15(9,13)14/h3-5H,2H2,1H3
• InChIKey: QRVLPRURSPBCKP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethyl-5-nitrobenzene-1-sulfonyl chloride
• IUPAC Traditional name: 2-ethyl-5-nitrobenzenesulfonyl chloride
• Synonyms: 2-ethyl-5-nitrobenzene-1-sulfonyl chloride

Database IDs

• MDL Number: MFCD09729755
• PubChem SID: 164313751
• PubChem CID: 13245131

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.817523
• LogD (pH = 7.4): 2.817523
• Log P: 2.817523
• Molar Refractivity: 57.2191 cm^3
• Polarizability: 22.002935 Å^3
• Polar Surface Area: 79.96 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.941

Product Information

• Purity: 95%