2-(2-hydrazinyl-5-nitrobenzenesulfonamido)benzoic acid

• ChemBase ID: 228522
• Molecular Formular: C13H12N4O6S
• Molecular Mass: 352.32258
• Monoisotopic Mass: 352.04775512
• SMILES: S(=O)(=O)(c1cc([N+](=O)[O-])ccc1NN)Nc1c(C(=O)O)cccc1
• Canonical SMILES: NNc1ccc(cc1S(=O)(=O)Nc1ccccc1C(=O)O)[N+](=O)[O-]
• InChI: InChI=1S/C13H12N4O6S/c14-15-11-6-5-8(17(20)21)7-12(11)24(22,23)16-10-4-2-1-3-9(10)13(18)19/h1-7,15-16H,14H2,(H,18,19)
• InChIKey: MXFMDWRBRWUENM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-hydrazinyl-5-nitrobenzenesulfonamido)benzoic acid
• IUPAC Traditional name: 2-(2-hydrazinyl-5-nitrobenzenesulfonamido)benzoic acid
• Synonyms: 2-(2-Hydrazino-5-nitro-benzenesulfonylamino)-benzoic acid

Database IDs

• MDL Number: MFCD03147235
• PubChem SID: 164284432
• PubChem CID: 3836347

CALCULATED PROPERTIES

• Acid pKa: 3.811611
• H Acceptors: 8
• H Donor: 4
• LogD (pH = 5.5): -0.05351528
• LogD (pH = 7.4): -1.8871219
• Log P: 0.74335796
• Molar Refractivity: 87.1778 cm^3
• Polarizability: 32.14359 Å^3
• Polar Surface Area: 167.34 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.872

Product Information

• Purity: 95%