2-(2-nitrophenyl)ethane-1-sulfonyl chloride

• ChemBase ID: 240598
• Molecular Formular: C8H8ClNO4S
• Molecular Mass: 249.67142
• Monoisotopic Mass: 248.98625642
• SMILES: S(=O)(=O)(CCc1c([N+](=O)[O-])cccc1)Cl
• Canonical SMILES: [O-][N+](=O)c1ccccc1CCS(=O)(=O)Cl
• InChI: InChI=1S/C8H8ClNO4S/c9-15(13,14)6-5-7-3-1-2-4-8(7)10(11)12/h1-4H,5-6H2
• InChIKey: BLPDCFYXRGNNNJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-nitrophenyl)ethane-1-sulfonyl chloride
• IUPAC Traditional name: 2-(2-nitrophenyl)ethanesulfonyl chloride
• Synonyms: 2-(2-nitrophenyl)ethane-1-sulfonyl chloride

Database IDs

• MDL Number: MFCD17285340
• PubChem SID: 164296508
• PubChem CID: 10857874

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.9103304
• LogD (pH = 7.4): 1.9103304
• Log P: 1.9103304
• Molar Refractivity: 56.9193 cm^3
• Polarizability: 22.110157 Å^3
• Polar Surface Area: 79.96 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.427

Product Information

• Purity: 95%