2-[4-(diethylsulfamoyl)-2-nitrophenoxy]acetic acid

• ChemBase ID: 238260
• Molecular Formular: C12H16N2O7S
• Molecular Mass: 332.32964
• Monoisotopic Mass: 332.06782186
• SMILES: S(=O)(=O)(c1cc([N+](=O)[O-])c(OCC(=O)O)cc1)N(CC)CC
• Canonical SMILES: CCN(S(=O)(=O)c1ccc(c(c1)[N+](=O)[O-])OCC(=O)O)CC
• InChI: InChI=1S/C12H16N2O7S/c1-3-13(4-2)22(19,20)9-5-6-11(21-8-12(15)16)10(7-9)14(17)18/h5-7H,3-4,8H2,1-2H3,(H,15,16)
• InChIKey: ZQTFODJAPSGKLT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(diethylsulfamoyl)-2-nitrophenoxy]acetic acid
• IUPAC Traditional name: 4-(diethylsulfamoyl)-2-nitrophenoxyacetic acid
• Synonyms: {4-[(diethylamino)sulfonyl]-2-nitrophenoxy}acetic acid

Database IDs

• MDL Number: MFCD04635809
• PubChem SID: 164294170
• PubChem CID: 3843135

CALCULATED PROPERTIES

• Acid pKa: 2.036413
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -2.193858
• LogD (pH = 7.4): -2.5226119
• Log P: 1.0005409
• Molar Refractivity: 77.379 cm^3
• Polarizability: 29.963104 Å^3
• Polar Surface Area: 129.73 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.453

Product Information

• Purity: 95%