3-methanesulfonylbenzohydrazide

• ChemBase ID: 256834
• Molecular Formular: C8H10N2O3S
• Molecular Mass: 214.2416
• Monoisotopic Mass: 214.04121319
• SMILES: S(=O)(=O)(c1cc(C(=O)NN)ccc1)C
• Canonical SMILES: NNC(=O)c1cccc(c1)S(=O)(=O)C
• InChI: InChI=1S/C8H10N2O3S/c1-14(12,13)7-4-2-3-6(5-7)8(11)10-9/h2-5H,9H2,1H3,(H,10,11)
• InChIKey: QPQVGKOKFZZZMQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methanesulfonylbenzohydrazide
• IUPAC Traditional name: 3-methanesulfonylbenzohydrazide
• Synonyms: 3-(methylsulfonyl)benzohydrazide

Database IDs

• MDL Number: MFCD09729230
• PubChem SID: 164312744
• PubChem CID: 16782527

CALCULATED PROPERTIES

• Acid pKa: 13.484214
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.6325956
• LogD (pH = 7.4): -0.6322853
• Log P: -0.63228106
• Molar Refractivity: 53.6241 cm^3
• Polarizability: 20.630934 Å^3
• Polar Surface Area: 89.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 144 - 146°C
• Hydrophobicity(logP): -0.868

Product Information

• Purity: 95%