1-methyl-4-[({3-[(4-methylbenzenesulfonyl)sulfanyl]propyl}sulfanyl)sulfonyl]benzene

• ChemBase ID: 152353
• Molecular Formular: C17H20O4S4
• Molecular Mass: 416.5983
• Monoisotopic Mass: 416.02444312
• SMILES: Cc1ccc(cc1)S(=O)(=O)SCCCSS(=O)(=O)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)S(=O)(=O)SCCCSS(=O)(=O)c1ccc(cc1)C
• InChI: InChI=1S/C17H20O4S4/c1-14-4-8-16(9-5-14)24(18,19)22-12-3-13-23-25(20,21)17-10-6-15(2)7-11-17/h4-11H,3,12-13H2,1-2H3
• InChIKey: QOICHLMIPNOKLN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-4-[({3-[(4-methylbenzenesulfonyl)sulfanyl]propyl}sulfanyl)sulfonyl]benzene
• IUPAC Traditional name: 1-methyl-4-({3-[(4-methylbenzenesulfonyl)sulfanyl]propyl}sulfanylsulfonyl)benzene
• Synonyms: 1,3-Di(p-tosylthio)propane; 1,3-Propanediyl di(thiotosylate); Trimethylene di(thiotosylate); S,S′-Trimethylene di(p-toluenethiosulfonate); 1,3-二(对甲苯磺酰基硫代)丙烷; 三亚甲基二(硫代对甲苯磺酸酯); 三甲烯二(甲苯硫代磺酸盐); S,S′-三甲烯(p-甲苯硫代磺酸盐)

Database IDs

• CAS Number: 3866-79-3
• MDL Number: MFCD00014918
• Beilstein Number: 2020157
• PubChem SID: 162246498; 24889665
• PubChem CID: 256129

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.9693923
• LogD (pH = 7.4): 4.9693923
• Log P: 4.9693923
• Molar Refractivity: 108.3022 cm^3
• Polarizability: 43.51676 Å^3
• Polar Surface Area: 68.28 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 64-67 °C

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥97.0% (HPLC)
• Linear Formula: CH3C6H4SO2SCH2CH2CH2SSO2C6H4CH3

DETAILS

Sigma Aldrich - 92455

Other Notes
Reagent for the formation of dithianes (protected carbonyls) from activated methylene compounds1,2,3,4
Packaging
5 g in glass bottle