imino(methyl)(4-nitrophenyl)-λ6-sulfanone

• ChemBase ID: 284870
• Molecular Formular: C7H8N2O3S
• Molecular Mass: 200.21502
• Monoisotopic Mass: 200.02556313
• SMILES: S(=N)(=O)(c1ccc([N+](=O)[O-])cc1)C
• Canonical SMILES: [O-][N+](=O)c1ccc(cc1)S(=O)(=N)C
• InChI: InChI=1S/C7H8N2O3S/c1-13(8,12)7-4-2-6(3-5-7)9(10)11/h2-5,8H,1H3
• InChIKey: OSHPSKAPWFEQST-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: imino(methyl)(4-nitrophenyl)-λ^6-sulfanone
• IUPAC Traditional name: imino(methyl)(4-nitrophenyl)-λ^6-sulfanone
• Synonyms: imino(methyl)(4-nitrophenyl)-$l^{6}-sulfanone

Database IDs

• MDL Number: MFCD20731165
• PubChem SID: 180670401
• PubChem CID: 12463933

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.76603377
• LogD (pH = 7.4): 0.766198
• Log P: 0.76620007
• Molar Refractivity: 48.508 cm^3
• Polarizability: 18.903223 Å^3
• Polar Surface Area: 86.74 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.205

Product Information

• Purity: 95%