1-[2-(methanesulfonyloxy)naphthalen-1-yl]naphthalen-2-yl methanesulfonate

• ChemBase ID: 139664
• Molecular Formular: C22H18O6S2
• Molecular Mass: 442.50472
• Monoisotopic Mass: 442.0544803
• SMILES: CS(=O)(=O)Oc1ccc2ccccc2c1c1c2ccccc2ccc1OS(=O)(=O)C
• Canonical SMILES: CS(=O)(=O)Oc1ccc2c(c1c1c(ccc3c1cccc3)OS(=O)(=O)C)cccc2
• InChI: InChI=1S/C22H18O6S2/c1-29(23,24)27-19-13-11-15-7-3-5-9-17(15)21(19)22-18-10-6-4-8-16(18)12-14-20(22)28-30(2,25)26/h3-14H,1-2H3
• InChIKey: JQEOOLQENOFUCF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(methanesulfonyloxy)naphthalen-1-yl]naphthalen-2-yl methanesulfonate
• IUPAC Traditional name: 1-[2-(methanesulfonyloxy)naphthalen-1-yl]naphthalen-2-yl methanesulfonate
• Synonyms: 1,1′-Bi-2-naphthyl dimethanesulfonate; (+/-)-1,1'-双-2-萘基二甲烷磺酰酯

Database IDs

• CAS Number: 182568-57-6
• MDL Number: MFCD05865182
• PubChem SID: 162233912; 24882435
• PubChem CID: 15258354

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.8040242
• LogD (pH = 7.4): 3.8040242
• Log P: 3.8040242
• Molar Refractivity: 113.5614 cm^3
• Polarizability: 49.670254 Å^3
• Polar Surface Area: 86.74 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 150-154 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H319
• GHS Precautionary statements: P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%
• Linear Formula: (CH3SO3C10H6)2

DETAILS

Sigma Aldrich - 631701

Packaging
1 g in glass bottle