2-(4-amino-3-nitrobenzenesulfonamido)acetic acid

• ChemBase ID: 233921
• Molecular Formular: C8H9N3O6S
• Molecular Mass: 275.23856
• Monoisotopic Mass: 275.02120602
• SMILES: S(=O)(=O)(c1cc([N+](=O)[O-])c(cc1)N)NCC(=O)O
• Canonical SMILES: OC(=O)CNS(=O)(=O)c1ccc(c(c1)[N+](=O)[O-])N
• InChI: InChI=1S/C8H9N3O6S/c9-6-2-1-5(3-7(6)11(14)15)18(16,17)10-4-8(12)13/h1-3,10H,4,9H2,(H,12,13)
• InChIKey: LASYLEFFLDNCRV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-amino-3-nitrobenzenesulfonamido)acetic acid
• IUPAC Traditional name: 4-amino-3-nitrobenzenesulfonamidoacetic acid
• Synonyms: {[(4-amino-3-nitrophenyl)sulfonyl]amino}acetic acid

Database IDs

• MDL Number: MFCD05261215
• PubChem SID: 164289831
• PubChem CID: 3870780

CALCULATED PROPERTIES

• Acid pKa: 2.3171248
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): -2.9797423
• LogD (pH = 7.4): -3.475878
• Log P: 0.041994195
• Molar Refractivity: 61.2223 cm^3
• Polarizability: 23.153917 Å^3
• Polar Surface Area: 155.31 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.695

Product Information

• Purity: 95%