2-(cyclohexylsulfanyl)-5-nitrobenzaldehyde

• ChemBase ID: 44181
• Molecular Formular: C13H15NO3S
• Molecular Mass: 265.3281
• Monoisotopic Mass: 265.07726435
• SMILES: c1(ccc(c(c1)C=O)SC1CCCCC1)[N+](=O)[O-]
• Canonical SMILES: O=Cc1cc(ccc1SC1CCCCC1)[N+](=O)[O-]
• InChI: InChI=1S/C13H15NO3S/c15-9-10-8-11(14(16)17)6-7-13(10)18-12-4-2-1-3-5-12/h6-9,12H,1-5H2
• InChIKey: KKPVOEAECFNQNB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(cyclohexylsulfanyl)-5-nitrobenzaldehyde
• IUPAC Traditional name: 2-(cyclohexylsulfanyl)-5-nitrobenzaldehyde
• Synonyms: 2-(Cyclohexylsulfanyl)-5-nitrobenzenecarbaldehyde; 2-(Cyclohexylthio)-5-nitrobenzaldehyde

Database IDs

• CAS Number: 175278-46-3
• MDL Number: MFCD00084990
• PubChem SID: 162048944
• PubChem CID: 2801622

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.845664
• LogD (pH = 7.4): 3.845664
• Log P: 3.845664
• Molar Refractivity: 73.8382 cm^3
• Polarizability: 27.464422 Å^3
• Polar Surface Area: 62.89 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%