2-(benzyloxy)-5-nitrobenzene-1-thiol

• ChemBase ID: 161832
• Molecular Formular: C13H11NO3S
• Molecular Mass: 261.29634
• Monoisotopic Mass: 261.04596422
• SMILES: c1(ccc(c(c1)S)OCc1ccccc1)[N+](=O)[O-]
• Canonical SMILES: Sc1cc(ccc1OCc1ccccc1)[N+](=O)[O-]
• InChI: InChI=1S/C13H11NO3S/c15-14(16)11-6-7-12(13(18)8-11)17-9-10-4-2-1-3-5-10/h1-8,18H,9H2
• InChIKey: IKWZPZBLGGOXNT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(benzyloxy)-5-nitrobenzene-1-thiol
• IUPAC Traditional name: 2-(benzyloxy)-5-nitrobenzenethiol
• Synonyms: 5-Nitro-2-(phenylmethoxy)benzenethiol; 2-Benzyloxy-5-nitrobenzenethiol

Database IDs

• CAS Number: 887353-11-9
• PubChem SID: 162255967
• PubChem CID: 4451735

CALCULATED PROPERTIES

• Acid pKa: 5.4437747
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.2613285
• LogD (pH = 7.4): 2.2545354
• Log P: 3.573239
• Molar Refractivity: 72.4683 cm^3
• Polarizability: 27.340977 Å^3
• Polar Surface Area: 55.05 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; DMSO
• Apperance: Yellow Solid