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

• ChemBase ID: 285544
• Molecular Formular: C9H11NO4S
• Molecular Mass: 229.25294
• Monoisotopic Mass: 229.04087884
• SMILES: S(=O)(=O)(c1cc([N+](=O)[O-])ccc1C)CC
• Canonical SMILES: CCS(=O)(=O)c1cc(ccc1C)[N+](=O)[O-]
• InChI: InChI=1S/C9H11NO4S/c1-3-15(13,14)9-6-8(10(11)12)5-4-7(9)2/h4-6H,3H2,1-2H3
• InChIKey: QEVDEQBUZXKVKR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(ethanesulfonyl)-1-methyl-4-nitrobenzene
• IUPAC Traditional name: 2-(ethanesulfonyl)-1-methyl-4-nitrobenzene
• Synonyms: 2-(ethanesulfonyl)-1-methyl-4-nitrobenzene

Database IDs

• MDL Number: MFCD21602547
• PubChem SID: 180671075
• PubChem CID: 73994702

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.7759571
• LogD (pH = 7.4): 1.7759571
• Log P: 1.7759571
• Molar Refractivity: 57.0931 cm^3
• Polarizability: 21.857723 Å^3
• Polar Surface Area: 79.96 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.542

Product Information

• Purity: 95%