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

• ChemBase ID: 139656
• Molecular Formular: C22H18O6S2
• Molecular Mass: 442.50472
• Monoisotopic Mass: 442.0544803
• SMILES: CS(=O)(=O)Oc1c2ccccc2ccc1c1ccc2ccccc2c1OS(=O)(=O)C
• Canonical SMILES: CS(=O)(=O)Oc1c(ccc2c1cccc2)c1ccc2c(c1OS(=O)(=O)C)cccc2
• InChI: InChI=1S/C22H18O6S2/c1-29(23,24)27-21-17-9-5-3-7-15(17)11-13-19(21)20-14-12-16-8-4-6-10-18(16)22(20)28-30(2,25)26/h3-14H,1-2H3
• InChIKey: NVLGJUMYNYDMQA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 871231-48-0; 871231-47-9
• MDL Number: MFCD06798065
• PubChem SID: 162233904; 24882446; 24882448
• PubChem CID: 71310265

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: 49.674686 Å^3
• Polar Surface Area: 86.74 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 150-154 °C(lit.)
• Optical Rotation: [α]20/D +75°, c = 1% in chloroform; [α]20/D -73°, c = 1% in chloroform

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 - 631787

Packaging
250 mg in glass bottle

Sigma Aldrich - 631795

Packaging
250 mg in glass bottle