1-methyl-4-[({2-[(4-methylbenzenesulfonyl)sulfanyl]ethyl}sulfanyl)sulfonyl]benzene

• ChemBase ID: 137737
• Molecular Formular: C16H18O4S4
• Molecular Mass: 402.57172
• Monoisotopic Mass: 402.00879306
• SMILES: Cc1ccc(cc1)S(=O)(=O)SCCSS(=O)(=O)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)S(=O)(=O)SCCSS(=O)(=O)c1ccc(cc1)C
• InChI: InChI=1S/C16H18O4S4/c1-13-3-7-15(8-4-13)23(17,18)21-11-12-22-24(19,20)16-9-5-14(2)6-10-16/h3-10H,11-12H2,1-2H3
• InChIKey: DUFUGAKEFZRFEQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-4-[({2-[(4-methylbenzenesulfonyl)sulfanyl]ethyl}sulfanyl)sulfonyl]benzene
• IUPAC Traditional name: 1-methyl-4-({2-[(4-methylbenzenesulfonyl)sulfanyl]ethyl}sulfanylsulfonyl)benzene
• Synonyms: 1,2-Di(p-tosylthio)ethane; 1,2-Ethanedithiol ditosylate; Ethylene di(thiotosylate); S,S′-Ethylene di(p-toluenethiosulfonate); 1,2-乙二硫醇二甲苯磺酸酯; 乙烯基二(硫代甲苯磺酸); 二(对-甲苯磺酸) 1,2-乙二硫醇酯

Database IDs

• CAS Number: 2225-23-2
• EC Number: 218-752-5
• MDL Number: MFCD00008550
• Beilstein Number: 2018502
• PubChem SID: 162231998
• PubChem CID: 75212

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.4520297
• LogD (pH = 7.4): 4.4520297
• Log P: 4.4520297
• Molar Refractivity: 103.6576 cm^3
• Polarizability: 41.67948 Å^3
• Polar Surface Area: 68.28 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 72-75 °C(lit.)

Safety Information

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

Product Information

• Purity: 99%
• Linear Formula: CH3C6H4SO2SCH2CH2SSO2C6H4CH3