1-(benzenesulfonyl)-4-hydroxypyrrolidine-2-carbohydrazide

• ChemBase ID: 77418
• Molecular Formular: C11H15N3O4S
• Molecular Mass: 285.3195
• Monoisotopic Mass: 285.07832698
• SMILES: N1(C(CC(C1)O)C(=O)NN)S(=O)(=O)c1ccccc1
• Canonical SMILES: NNC(=O)C1CC(CN1S(=O)(=O)c1ccccc1)O
• InChI: InChI=1S/C11H15N3O4S/c12-13-11(16)10-6-8(15)7-14(10)19(17,18)9-4-2-1-3-5-9/h1-5,8,10,15H,6-7,12H2,(H,13,16)
• InChIKey: ACIZRHXWTHRQBK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(benzenesulfonyl)-4-hydroxypyrrolidine-2-carbohydrazide
• IUPAC Traditional name: 1-(benzenesulfonyl)-4-hydroxypyrrolidine-2-carbohydrazide
• Synonyms: 4-Hydroxy-1-(phenylsulphonyl)pyrrolidine-2-carboxylic acid hydrazide

Database IDs

• MDL Number: MFCD09998344
• PubChem SID: 162042291
• PubChem CID: 24220781

CALCULATED PROPERTIES

• Acid pKa: 11.6817665
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.1296808
• LogD (pH = 7.4): -1.1287823
• Log P: -1.1287501
• Molar Refractivity: 69.0044 cm^3
• Polarizability: 27.439184 Å^3
• Polar Surface Area: 112.73 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant