methyl 2-{[5-(benzyloxy)-2-nitrophenyl]sulfanyl}benzoate

• ChemBase ID: 161694
• Molecular Formular: C21H17NO5S
• Molecular Mass: 395.42838
• Monoisotopic Mass: 395.08274365
• SMILES: c1cc(cc(c1[N+](=O)[O-])Sc1c(cccc1)C(=O)OC)OCc1ccccc1
• Canonical SMILES: COC(=O)c1ccccc1Sc1cc(OCc2ccccc2)ccc1[N+](=O)[O-]
• InChI: InChI=1S/C21H17NO5S/c1-26-21(23)17-9-5-6-10-19(17)28-20-13-16(11-12-18(20)22(24)25)27-14-15-7-3-2-4-8-15/h2-13H,14H2,1H3
• InChIKey: JXYULDYPJMABHS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-{[5-(benzyloxy)-2-nitrophenyl]sulfanyl}benzoate
• IUPAC Traditional name: methyl 2-{[5-(benzyloxy)-2-nitrophenyl]sulfanyl}benzoate
• Synonyms: 2-[[2-Nitro-5-(phenylmethoxy)phenyl]thio]benzoic Acid Methyl Ester; 4-Benzyloxy-2-(2'-carbomethoxy)thiophenylnitrobenzene

Database IDs

• CAS Number: 329217-03-0
• PubChem SID: 162255829
• PubChem CID: 10500894

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 5.6722584
• LogD (pH = 7.4): 5.6722584
• Log P: 5.6722584
• Molar Refractivity: 109.1679 cm^3
• Polarizability: 41.36039 Å^3
• Polar Surface Area: 81.35 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Ethyl Acetate; Methanol
• Apperance: Yellow Oil