(4-methoxy-3-nitrophenyl)sulfamoyl acetate

• ChemBase ID: 811866
• Molecular Formular: C9H10N2O7S
• Molecular Mass: 290.2499
• Monoisotopic Mass: 290.02087167
• SMILES: CC(=O)OS(=O)(=O)Nc1cc(c(cc1)OC)[N+](=O)[O-]
• Canonical SMILES: COc1ccc(cc1[N+](=O)[O-])NS(=O)(=O)OC(=O)C
• InChI: InChI=1S/C9H10N2O7S/c1-6(12)18-19(15,16)10-7-3-4-9(17-2)8(5-7)11(13)14/h3-5,10H,1-2H3
• InChIKey: JXORACHFTKTDNZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-methoxy-3-nitrophenyl)sulfamoyl acetate
• IUPAC Traditional name: (4-methoxy-3-nitrophenyl)sulfamoyl acetate
• Synonyms: 3-NITRO-4-METHOXYANILINOSULFONYL ACETIC ACID

Database IDs

• CAS Number: 595582-47-1

CALCULATED PROPERTIES

• Acid pKa: 6.9169626
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.37598756
• LogD (pH = 7.4): -0.0867855
• Log P: 0.39041242
• Molar Refractivity: 61.9157 cm^3
• Polarizability: 24.79561 Å^3
• Polar Surface Area: 124.84 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%