4-(hydrazinesulfonyl)benzoic acid

• ChemBase ID: 244029
• Molecular Formular: C7H8N2O4S
• Molecular Mass: 216.21442
• Monoisotopic Mass: 216.02047775
• SMILES: S(=O)(=O)(NN)c1ccc(C(=O)O)cc1
• Canonical SMILES: NNS(=O)(=O)c1ccc(cc1)C(=O)O
• InChI: InChI=1S/C7H8N2O4S/c8-9-14(12,13)6-3-1-5(2-4-6)7(10)11/h1-4,9H,8H2,(H,10,11)
• InChIKey: GDQXMMLQFVXPGA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(hydrazinesulfonyl)benzoic acid
• IUPAC Traditional name: 4-(hydrazinesulfonyl)benzoic acid
• Synonyms: 4-(hydrazinesulfonyl)benzoic acid

Database IDs

• MDL Number: MFCD00025109
• PubChem SID: 164299939
• PubChem CID: 262100

CALCULATED PROPERTIES

• Acid pKa: 3.520941
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -2.0357769
• LogD (pH = 7.4): -3.4200687
• Log P: -0.19047399
• Molar Refractivity: 49.9562 cm^3
• Polarizability: 19.501038 Å^3
• Polar Surface Area: 109.49 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.013

Product Information

• Purity: 95%