tert-butyl 4-[(methanesulfonylsulfanyl)methyl]phenyl carbonate

• ChemBase ID: 163203
• Molecular Formular: C13H18O5S2
• Molecular Mass: 318.40902
• Monoisotopic Mass: 318.05956568
• SMILES: c1c(ccc(c1)CSS(=O)(=O)C)OC(=O)OC(C)(C)C
• Canonical SMILES: O=C(OC(C)(C)C)Oc1ccc(cc1)CSS(=O)(=O)C
• InChI: InChI=1S/C13H18O5S2/c1-13(2,3)18-12(14)17-11-7-5-10(6-8-11)9-19-20(4,15)16/h5-8H,9H2,1-4H3
• InChIKey: VVQRYFCAUUYJKC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-[(methanesulfonylsulfanyl)methyl]phenyl carbonate
• IUPAC Traditional name: tert-butyl 4-[(methanesulfonylsulfanyl)methyl]phenyl carbonate
• Synonyms: Methanesulfonothioic Acid S-[[4-[[(1,1-Dimethylethoxy)carbonyl]oxy]phenyl]methyl] Ester; 4-(tert-Butoxycarbonyloxy)benzyl Methanethiosulfonate

Database IDs

• CAS Number: 1246814-72-1
• PubChem SID: 162257338
• PubChem CID: 71314346

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.917516
• LogD (pH = 7.4): 2.917516
• Log P: 2.917516
• Molar Refractivity: 78.6869 cm^3
• Polarizability: 32.00733 Å^3
• Polar Surface Area: 69.67 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Ethyl Acetate; Methanol
• Apperance: White Solid
• Melting Point: 95-102°C

Safety Information

• Storage Condition: Refrigerator