[(benzenesulfonyl)sulfanyl]benzene

• ChemBase ID: 148002
• Molecular Formular: C12H10O2S2
• Molecular Mass: 250.3366
• Monoisotopic Mass: 250.01222156
• SMILES: c1ccc(cc1)SS(=O)(=O)c1ccccc1
• Canonical SMILES: O=S(=O)(c1ccccc1)Sc1ccccc1
• InChI: InChI=1S/C12H10O2S2/c13-16(14,12-9-5-2-6-10-12)15-11-7-3-1-4-8-11/h1-10H
• InChIKey: ATKJLMWDXASAJA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(benzenesulfonyl)sulfanyl]benzene
• IUPAC Traditional name: [(benzenesulfonyl)sulfanyl]benzene
• Synonyms: Benzenethiosulfonic acid S-phenyl ester; S-Phenyl benzenethiosulfonate; S-苯基硫代苯磺酸酯; S-苯基硫代苯基砜

Database IDs

• CAS Number: 1212-08-4
• EC Number: 214-919-1
• MDL Number: MFCD00014738
• Beilstein Number: 1530592
• PubChem SID: 24864325; 162242182
• PubChem CID: 71031

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.6646261
• LogD (pH = 7.4): 3.6646261
• Log P: 3.6646261
• Molar Refractivity: 65.346 cm^3
• Polarizability: 27.128836 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 36-53 °C(lit.); 45-53 °C
• Flash Point: 113 °C; 235.4 °F

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); 99%
• Linear Formula: C6H5SO2SC6H5

DETAILS

Sigma Aldrich - 390267

Packaging
1, 5 g in glass bottle

Sigma Aldrich - 12801

Other Notes
Sulfenylating agent which some advantage over diphenyl disulfide 1,2,3