2-(4-hydrazinyl-3-nitrobenzenesulfonamido)benzoic acid hydrochloride

• ChemBase ID: 230443
• Molecular Formular: C13H13ClN4O6S
• Molecular Mass: 388.78352
• Monoisotopic Mass: 388.02443284
• SMILES: S(=O)(=O)(Nc1c(C(=O)O)cccc1)c1cc([N+](=O)[O-])c(cc1)NN.Cl
• Canonical SMILES: NNc1ccc(cc1[N+](=O)[O-])S(=O)(=O)Nc1ccccc1C(=O)O.Cl
• InChI: InChI=1S/C13H12N4O6S.ClH/c14-15-11-6-5-8(7-12(11)17(20)21)24(22,23)16-10-4-2-1-3-9(10)13(18)19;/h1-7,15-16H,14H2,(H,18,19);1H
• InChIKey: YRBGLROAUDODGS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-hydrazinyl-3-nitrobenzenesulfonamido)benzoic acid hydrochloride
• IUPAC Traditional name: 2-(4-hydrazinyl-3-nitrobenzenesulfonamido)benzoic acid hydrochloride
• Synonyms: 2-{[(4-hydrazino-3-nitrophenyl)sulfonyl]amino}benzoic acid hydrochloride

Database IDs

• MDL Number: MFCD08447117
• PubChem SID: 164286353
• PubChem CID: 20847891

CALCULATED PROPERTIES

• Acid pKa: 3.916071
• H Acceptors: 8
• H Donor: 4
• LogD (pH = 5.5): 0.5721946
• LogD (pH = 7.4): -1.0958366
• Log P: 1.1598855
• Molar Refractivity: 87.1778 cm^3
• Polarizability: 32.143913 Å^3
• Polar Surface Area: 167.34 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.87

Product Information

• Purity: 95%
• Salt Data: HCl