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

• ChemBase ID: 21974
• Molecular Formular: C9H11NO5S
• Molecular Mass: 245.25234
• Monoisotopic Mass: 245.03579346
• SMILES: c1c(cc(c(c1)OC)[N+](=O)[O-])S(=O)(=O)CC
• Canonical SMILES: COc1ccc(cc1[N+](=O)[O-])S(=O)(=O)CC
• InChI: InChI=1S/C9H11NO5S/c1-3-16(13,14)7-4-5-9(15-2)8(6-7)10(11)12/h4-6H,3H2,1-2H3
• InChIKey: KQNHOMGPULSGTA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(ethanesulfonyl)-1-methoxy-2-nitrobenzene
• IUPAC Traditional name: 4-(ethanesulfonyl)-1-methoxy-2-nitrobenzene
• Synonyms: 4-Ethylsulfonyl-2-nitroanisole

Database IDs

• MDL Number: MFCD08692396
• PubChem SID: 160985281
• PubChem CID: 26597331

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.1048645
• LogD (pH = 7.4): 1.1048645
• Log P: 1.1048645
• Molar Refractivity: 58.5151 cm^3
• Polarizability: 22.665586 Å^3
• Polar Surface Area: 89.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false