ethyl 2-[4-(diethylsulfamoyl)-2-nitrophenoxy]acetate

• ChemBase ID: 233180
• Molecular Formular: C14H20N2O7S
• Molecular Mass: 360.3828
• Monoisotopic Mass: 360.09912199
• SMILES: S(=O)(=O)(c1cc([N+](=O)[O-])c(OCC(=O)OCC)cc1)N(CC)CC
• Canonical SMILES: CCOC(=O)COc1ccc(cc1[N+](=O)[O-])S(=O)(=O)N(CC)CC
• InChI: InChI=1S/C14H20N2O7S/c1-4-15(5-2)24(20,21)11-7-8-13(12(9-11)16(18)19)23-10-14(17)22-6-3/h7-9H,4-6,10H2,1-3H3
• InChIKey: TZEQFXLNTIIJOR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-[4-(diethylsulfamoyl)-2-nitrophenoxy]acetate
• IUPAC Traditional name: ethyl 2-[4-(diethylsulfamoyl)-2-nitrophenoxy]acetate
• Synonyms: ethyl {4-[(diethylamino)sulfonyl]-2-nitrophenoxy}acetate

Database IDs

• MDL Number: MFCD04625441
• PubChem SID: 164289090
• PubChem CID: 3598235

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 1.5032429
• LogD (pH = 7.4): 1.5032429
• Log P: 1.5032429
• Molar Refractivity: 86.8967 cm^3
• Polarizability: 33.83016 Å^3
• Polar Surface Area: 118.73 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.312

Product Information

• Purity: 95%