3-[(benzenesulfonyl)oxy]-2,2-di{[(benzenesulfonyl)oxy]methyl}propyl benzenesulfonate

• ChemBase ID: 110839
• Molecular Formular: C29H28O12S4
• Molecular Mass: 696.78542
• Monoisotopic Mass: 696.04636034
• SMILES: O=S(=O)(OCC(COS(=O)(=O)c1ccccc1)(COS(=O)(=O)c1ccccc1)COS(=O)(=O)c1ccccc1)c1ccccc1
• Canonical SMILES: O=S(=O)(c1ccccc1)OCC(COS(=O)(=O)c1ccccc1)(COS(=O)(=O)c1ccccc1)COS(=O)(=O)c1ccccc1
• InChI: InChI=1S/C29H28O12S4/c30-42(31,25-13-5-1-6-14-25)38-21-29(22-39-43(32,33)26-15-7-2-8-16-26,23-40-44(34,35)27-17-9-3-10-18-27)24-41-45(36,37)28-19-11-4-12-20-28/h1-20H,21-24H2
• InChIKey: USQQFBRJEIDVBV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(benzenesulfonyl)oxy]-2,2-di{[(benzenesulfonyl)oxy]methyl}propyl benzenesulfonate
• IUPAC Traditional name: 3-[(benzenesulfonyl)oxy]-2,2-di{[(benzenesulfonyl)oxy]methyl}propyl benzenesulfonate
• Synonyms: PENTAERYTHRITOL TETRABENZENESULFONATE

Database IDs

• CAS Number: 2514-70-7
• PubChem SID: 162096172
• PubChem CID: 238874

CALCULATED PROPERTIES

• H Acceptors: 8
• H Donor: 0
• LogD (pH = 5.5): 5.4641747
• LogD (pH = 7.4): 5.4641747
• Log P: 5.4641747
• Molar Refractivity: 163.3337 cm^3
• Polarizability: 67.780716 Å^3
• Polar Surface Area: 173.48 Å^2
• Rotatable Bonds: 16
• Lipinski's Rule of Five: false

DETAILS

MP Biomedicals - 05216532

MP Biomedicals Rare Chemical collection