methyl 1-[2-(methoxysulfonyl)naphthalen-1-yl]naphthalene-2-sulfonate

• ChemBase ID: 297742
• Molecular Formular: C22H18O6S2
• Molecular Mass: 442.50472
• Monoisotopic Mass: 442.0544803
• SMILES: c1(ccc2ccccc2c1c1c2ccccc2ccc1S(=O)(=O)OC)S(=O)(=O)OC
• Canonical SMILES: COS(=O)(=O)c1ccc2c(c1c1c3ccccc3ccc1S(=O)(=O)OC)cccc2
• InChI: InChI=1S/C22H18O6S2/c1-27-29(23,24)19-13-11-15-7-3-5-9-17(15)21(19)22-18-10-6-4-8-16(18)12-14-20(22)30(25,26)28-2/h3-14H,1-2H3
• InChIKey: NFDSXFUNKNSKQJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 1-[2-(methoxysulfonyl)naphthalen-1-yl]naphthalene-2-sulfonate
• IUPAC Traditional name: methyl 1-[2-(methoxysulfonyl)naphthalen-1-yl]naphthalene-2-sulfonate
• Synonyms: 1,1'-Binaphthalene-2,2'-diol dimethanesulfonate; (±)-1,1'-Bi(2-naphthyl) dimethanesulfonate; (+/-)-1,1'-双-2-萘基二甲烷磺酸酯

Database IDs

• CAS Number: 182568-57-6
• MDL Number: MFCD05865182
• PubChem SID: 180683273
• PubChem CID: 46944432

CALCULATED PROPERTIES

• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.7171597
• LogD (pH = 7.4): 4.7171597
• Log P: 4.7171597
• Molar Refractivity: 114.3042 cm^3
• Polarizability: 49.65334 Å^3
• Polar Surface Area: 86.74 Å^2

PROPERTIES

Safety Information

• Storage Warning: Air Sensitive
• TSCA Listed: 否

Product Information

• Purity: 97%