[2-(benzenesulfonyl)ethanesulfonyl]benzene

• ChemBase ID: 301950
• Molecular Formular: C14H14O4S2
• Molecular Mass: 310.38856
• Monoisotopic Mass: 310.03335093
• SMILES: c1ccc(cc1)S(=O)(=O)CCS(=O)(=O)c1ccccc1
• Canonical SMILES: O=S(=O)(c1ccccc1)CCS(=O)(=O)c1ccccc1
• InChI: InChI=1S/C14H14O4S2/c15-19(16,13-7-3-1-4-8-13)11-12-20(17,18)14-9-5-2-6-10-14/h1-10H,11-12H2
• InChIKey: ULELOBVZIKJPAC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(benzenesulfonyl)ethanesulfonyl]benzene
• IUPAC Traditional name: [2-(benzenesulfonyl)ethanesulfonyl]benzene
• Synonyms: 1,2-Bis(benzenesulfonyl)ethane; 1,2-Bis(phenylsulfonyl)ethane; 1,2-联苯磺酰乙烷

Database IDs

• CAS Number: 599-94-0
• EC Number: 209-979-0
• MDL Number: MFCD00041256
• Beilstein Number: 1888062

CALCULATED PROPERTIES

• Acid pKa: 18.082432
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.7599622
• LogD (pH = 7.4): 1.7599622
• Log P: 1.7599622
• Molar Refractivity: 77.161 cm^3
• Polarizability: 31.893705 Å^3
• Polar Surface Area: 68.28 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 179-180°C

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 98+%