4-(4-hydrazinyl-3-nitrobenzenesulfonyl)morpholine

• ChemBase ID: 230431
• Molecular Formular: C10H14N4O5S
• Molecular Mass: 302.30696
• Monoisotopic Mass: 302.06849057
• SMILES: S(=O)(=O)(c1cc([N+](=O)[O-])c(cc1)NN)N1CCOCC1
• Canonical SMILES: NNc1ccc(cc1[N+](=O)[O-])S(=O)(=O)N1CCOCC1
• InChI: InChI=1S/C10H14N4O5S/c11-12-9-2-1-8(7-10(9)14(15)16)20(17,18)13-3-5-19-6-4-13/h1-2,7,12H,3-6,11H2
• InChIKey: PYSKVSQHZLLQFB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-hydrazinyl-3-nitrobenzenesulfonyl)morpholine
• IUPAC Traditional name: 4-(4-hydrazinyl-3-nitrobenzenesulfonyl)morpholine
• Synonyms: [4-(Morpholine-4-sulfonyl)-2-nitro-phenyl]-hydrazine

Database IDs

• MDL Number: MFCD02225647
• PubChem SID: 164286341
• PubChem CID: 3135538

CALCULATED PROPERTIES

• Acid pKa: 12.578696
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 0.73365456
• LogD (pH = 7.4): 0.7787184
• Log P: 0.78975505
• Molar Refractivity: 74.1152 cm^3
• Polarizability: 27.56204 Å^3
• Polar Surface Area: 130.48 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.986

Product Information

• Purity: 95%