2-phenylethane-1-sulfonohydrazide

• ChemBase ID: 284102
• Molecular Formular: C8H12N2O2S
• Molecular Mass: 200.25808
• Monoisotopic Mass: 200.06194863
• SMILES: S(=O)(=O)(NN)CCc1ccccc1
• Canonical SMILES: NNS(=O)(=O)CCc1ccccc1
• InChI: InChI=1S/C8H12N2O2S/c9-10-13(11,12)7-6-8-4-2-1-3-5-8/h1-5,10H,6-7,9H2
• InChIKey: CUYKEXXOHASEOF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-phenylethane-1-sulfonohydrazide
• IUPAC Traditional name: 2-phenylethanesulfonohydrazide
• Synonyms: 2-phenylethane-1-sulfonohydrazide

Database IDs

• MDL Number: MFCD11223879
• PubChem SID: 180669633
• PubChem CID: 20277441

CALCULATED PROPERTIES

• Acid pKa: 12.0503645
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.33344048
• LogD (pH = 7.4): 0.3336652
• Log P: 0.33359835
• Molar Refractivity: 52.0424 cm^3
• Polarizability: 20.758802 Å^3
• Polar Surface Area: 72.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 62 - 64°C
• Hydrophobicity(logP): 0.063

Product Information

• Purity: 95%