ethyl 4-(hydrazinesulfonyl)benzoate

• ChemBase ID: 240672
• Molecular Formular: C9H12N2O4S
• Molecular Mass: 244.26758
• Monoisotopic Mass: 244.05177787
• SMILES: S(=O)(=O)(NN)c1ccc(C(=O)OCC)cc1
• Canonical SMILES: CCOC(=O)c1ccc(cc1)S(=O)(=O)NN
• InChI: InChI=1S/C9H12N2O4S/c1-2-15-9(12)7-3-5-8(6-4-7)16(13,14)11-10/h3-6,11H,2,10H2,1H3
• InChIKey: QHEKOEKOWFGCLH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-(hydrazinesulfonyl)benzoate
• IUPAC Traditional name: ethyl 4-(hydrazinesulfonyl)benzoate
• Synonyms: ethyl 4-(hydrazinesulfonyl)benzoate

Database IDs

• MDL Number: MFCD00115616
• PubChem SID: 164296582
• PubChem CID: 19755145

CALCULATED PROPERTIES

• Acid pKa: 9.579627
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.6432938
• LogD (pH = 7.4): 0.6628613
• Log P: 0.64308584
• Molar Refractivity: 59.4739 cm^3
• Polarizability: 23.377638 Å^3
• Polar Surface Area: 98.49 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.822

Product Information

• Purity: 95%