1-chloro-4-(ethanesulfonyl)-2-nitrobenzene

• ChemBase ID: 289633
• Molecular Formular: C8H8ClNO4S
• Molecular Mass: 249.67142
• Monoisotopic Mass: 248.98625642
• SMILES: O=[N+](c1cc(S(=O)(=O)CC)ccc1Cl)[O-]
• Canonical SMILES: CCS(=O)(=O)c1ccc(c(c1)[N+](=O)[O-])Cl
• InChI: InChI=1S/C8H8ClNO4S/c1-2-15(13,14)6-3-4-7(9)8(5-6)10(11)12/h3-5H,2H2,1H3
• InChIKey: VETAODCIKKRRTR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-chloro-4-(ethanesulfonyl)-2-nitrobenzene
• IUPAC Traditional name: 1-chloro-4-(ethanesulfonyl)-2-nitrobenzene
• Synonyms: 1-Chloro-4-(ethylsulfonyl)-2-nitrobenzene

Database IDs

• CAS Number: 74159-80-1
• MDL Number: MFCD00035897
• PubChem SID: 180675164
• PubChem CID: 1515859

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.8665804
• LogD (pH = 7.4): 1.8665804
• Log P: 1.8665804
• Molar Refractivity: 55.8525 cm^3
• Polarizability: 22.099915 Å^3
• Polar Surface Area: 77.28 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 97%