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

• ChemBase ID: 162543
• Molecular Formular: C14H18O7S2
• Molecular Mass: 362.41852
• Monoisotopic Mass: 362.04939492
• SMILES: c1cc(ccc1CSS(=O)(=O)C)OC(=O)OC(=O)OC(C)(C)C
• Canonical SMILES: O=C(Oc1ccc(cc1)CSS(=O)(=O)C)OC(=O)OC(C)(C)C
• InChI: InChI=1S/C14H18O7S2/c1-14(2,3)21-13(16)20-12(15)19-11-7-5-10(6-8-11)9-22-23(4,17)18/h5-8H,9H2,1-4H3
• InChIKey: UXATZDNKAGFYCH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-[(methanesulfonylsulfanyl)methyl]phenyl dicarbonate
• IUPAC Traditional name: tert-butyl 4-[(methanesulfonylsulfanyl)methyl]phenyl dicarbonate
• Synonyms: Methanesulfonothioic Acid S-[[4-[[[[(1,1-Dimethylethoxy)carbonyl]oxy]carbonyl]oxy]phenyl]methyl] Ester; p-O-t-Boc-benzylmethanethiosulfonate

Database IDs

• CAS Number: 887353-41-5
• PubChem SID: 162256678
• PubChem CID: 4180459

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.3017395
• LogD (pH = 7.4): 3.3017395
• Log P: 3.3017395
• Molar Refractivity: 84.9797 cm^3
• Polarizability: 34.700134 Å^3
• Polar Surface Area: 95.97 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Acetone; Chloroform; Ethyl Acetate
• Apperance: White Powder
• Melting Point: 93-95°C