5-[(benzenesulfonyl)methyl]furan-2-carbohydrazide

• ChemBase ID: 248998
• Molecular Formular: C12H12N2O4S
• Molecular Mass: 280.29968
• Monoisotopic Mass: 280.05177787
• SMILES: S(=O)(=O)(Cc1oc(C(=O)NN)cc1)c1ccccc1
• Canonical SMILES: NNC(=O)c1ccc(o1)CS(=O)(=O)c1ccccc1
• InChI: InChI=1S/C12H12N2O4S/c13-14-12(15)11-7-6-9(18-11)8-19(16,17)10-4-2-1-3-5-10/h1-7H,8,13H2,(H,14,15)
• InChIKey: VWAIJGGHQGXZQP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(benzenesulfonyl)methyl]furan-2-carbohydrazide
• IUPAC Traditional name: 5-[(benzenesulfonyl)methyl]furan-2-carbohydrazide
• Synonyms: 5-[(phenylsulfonyl)methyl]-2-furohydrazide

Database IDs

• MDL Number: MFCD06655604
• PubChem SID: 164304908
• PubChem CID: 4962170

CALCULATED PROPERTIES

• Acid pKa: 11.720388
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.22443625
• LogD (pH = 7.4): 0.22460735
• Log P: 0.22462906
• Molar Refractivity: 70.0085 cm^3
• Polarizability: 27.1051 Å^3
• Polar Surface Area: 102.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.632

Product Information

• Purity: 95%