2-[(methanesulfonylsulfanyl)methyl]anthracene

• ChemBase ID: 160729
• Molecular Formular: C16H14O2S2
• Molecular Mass: 302.41116
• Monoisotopic Mass: 302.04352169
• SMILES: c1ccc2c(c1)cc1c(c2)ccc(c1)CSS(=O)(=O)C
• Canonical SMILES: CS(=O)(=O)SCc1ccc2c(c1)cc1c(c2)cccc1
• InChI: InChI=1S/C16H14O2S2/c1-20(17,18)19-11-12-6-7-15-9-13-4-2-3-5-14(13)10-16(15)8-12/h2-10H,11H2,1H3
• InChIKey: BKWQZWBJPJHZHZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(methanesulfonylsulfanyl)methyl]anthracene
• IUPAC Traditional name: 2-[(methanesulfonylsulfanyl)methyl]anthracene
• Synonyms: Methanesulfonothioic Acid S-(2-Anthracenylmethyl) Ester; 2-Anthracenylmethyl Methanesulfonothioate

Database IDs

• PubChem SID: 162254864
• PubChem CID: 71313450

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.615958
• LogD (pH = 7.4): 3.615958
• Log P: 3.615958
• Molar Refractivity: 85.0257 cm^3
• Polarizability: 36.412766 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - A678510

A 2-substituted derivative of the polycyclic aromatic hydrocarbon (PAH) Anthracene (A678400).