2-[(S)-4-methylbenzenesulfinyl]-1-{2-[(S)-4-methylbenzenesulfinyl]naphthalen-1-yl}naphthalene

• ChemBase ID: 143316
• Molecular Formular: C34H26O2S2
• Molecular Mass: 530.69904
• Monoisotopic Mass: 530.13742207
• SMILES: Cc1ccc(cc1)[S@](=O)c1ccc2ccccc2c1c1c2ccccc2ccc1[S@@](=O)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)[S@](=O)c1ccc2c(c1c1c(ccc3c1cccc3)[S@@](=O)c1ccc(cc1)C)cccc2
• InChI: InChI=1S/C34H26O2S2/c1-23-11-17-27(18-12-23)37(35)31-21-15-25-7-3-5-9-29(25)33(31)34-30-10-6-4-8-26(30)16-22-32(34)38(36)28-19-13-24(2)14-20-28/h3-22H,1-2H3/t37-,38-/m0/s1
• InChIKey: GAWRHNNPYUEUOO-UWXQCODUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(S)-4-methylbenzenesulfinyl]-1-{2-[(S)-4-methylbenzenesulfinyl]naphthalen-1-yl}naphthalene
• IUPAC Traditional name: 2-[(S)-4-methylbenzenesulfinyl]-1-{2-[(S)-4-methylbenzenesulfinyl]naphthalen-1-yl}naphthalene
• Synonyms: (P,S,S)-1,1′-Binaphthalene-2,2′-diyl-bis(p-tolylsulfoxide); (P,S,S)-pTol-BINASO; (S)-2,2′-Bis-((S)-toluene-4-sulfinyl)-[1,1′]binaphthalenyl; (1S)-2,2′-Bis[(S)-(4-methylphenyl)sulfinyl]-1,1′-binaphthalene; (M,S,S)-1,1′-Binaphthalene-2,2′-diyl-bis(p-tolylsulfoxide); (M,S,S)-pTol-BINASO; (R)-2,2′-Bis-((S)-toluene-4-sulfinyl)-[1,1′]binaphthalenyl; (1R)-2,2′-Bis[(S)-(4-methylphenyl)sulfinyl]-1,1′-binaphthalene

Database IDs

• CAS Number: 722455-73-4; 722455-72-3
• MDL Number: MFCD18427912
• PubChem SID: 162237537
• PubChem CID: 71310922

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 8.255483
• LogD (pH = 7.4): 8.255483
• Log P: 8.255483
• Molar Refractivity: 162.2886 cm^3
• Polarizability: 66.87733 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Optical Rotation: [α]/D -750±25°, c = 1 in chloroform

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338

Product Information

• Purity: ≥96.5% (HPLC); 97%
• Optical Purity: ee: ≥97.0%
• Empirical Formula (Hill Notation): C34H26O2S2

DETAILS

Sigma Aldrich - 726443

Analysis Note
diastereometric purity ≥97.0%