3-methoxy-4-[2-nitro-4-(piperidine-1-sulfonyl)phenoxy]benzaldehyde

• ChemBase ID: 232384
• Molecular Formular: C19H20N2O7S
• Molecular Mass: 420.4363
• Monoisotopic Mass: 420.09912199
• SMILES: S(=O)(=O)(c1cc([N+](=O)[O-])c(Oc2c(cc(C=O)cc2)OC)cc1)N1CCCCC1
• Canonical SMILES: COc1cc(C=O)ccc1Oc1ccc(cc1[N+](=O)[O-])S(=O)(=O)N1CCCCC1
• InChI: InChI=1S/C19H20N2O7S/c1-27-19-11-14(13-22)5-7-18(19)28-17-8-6-15(12-16(17)21(23)24)29(25,26)20-9-3-2-4-10-20/h5-8,11-13H,2-4,9-10H2,1H3
• InChIKey: ZNSVDZWNRNZRNI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methoxy-4-[2-nitro-4-(piperidine-1-sulfonyl)phenoxy]benzaldehyde
• IUPAC Traditional name: 3-methoxy-4-[2-nitro-4-(piperidine-1-sulfonyl)phenoxy]benzaldehyde
• Synonyms: 3-Methoxy-4-[2-nitro-4-(piperidine-1-sulfonyl)-phenoxy]-benzaldehyde

Database IDs

• MDL Number: MFCD04612890
• PubChem SID: 164288294
• PubChem CID: 3371822

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 2.8720973
• LogD (pH = 7.4): 2.8720973
• Log P: 2.8720973
• Molar Refractivity: 106.764 cm^3
• Polarizability: 40.799267 Å^3
• Polar Surface Area: 118.73 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 173 - 175°C
• Hydrophobicity(logP): 3.378

Product Information

• Purity: 95%