1-{2-[(4-methylbenzenesulfonyl)oxy]naphthalen-1-yl}naphthalen-2-yl 4-methylbenzene-1-sulfonate

• ChemBase ID: 134813
• Molecular Formular: C34H26O6S2
• Molecular Mass: 594.69664
• Monoisotopic Mass: 594.11708055
• SMILES: Cc1ccc(cc1)S(=O)(=O)Oc1ccc2ccccc2c1c1c2ccccc2ccc1OS(=O)(=O)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)S(=O)(=O)Oc1ccc2c(c1c1c(ccc3c1cccc3)OS(=O)(=O)c1ccc(cc1)C)cccc2
• InChI: InChI=1S/C34H26O6S2/c1-23-11-17-27(18-12-23)41(35,36)39-31-21-15-25-7-3-5-9-29(25)33(31)34-30-10-6-4-8-26(30)16-22-32(34)40-42(37,38)28-19-13-24(2)14-20-28/h3-22H,1-2H3
• InChIKey: BKYJBVWKVKRIDN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-[(4-methylbenzenesulfonyl)oxy]naphthalen-1-yl}naphthalen-2-yl 4-methylbenzene-1-sulfonate
• IUPAC Traditional name: 1-{2-[(4-methylbenzenesulfonyl)oxy]naphthalen-1-yl}naphthalen-2-yl 4-methylbenzenesulfonate
• Synonyms: (R)-(-)-1,1′- Bi-2-naphthyl ditosylate; 1,1′-Bi-2-naphthyl ditosylate; (S)-(+)-1,1′-Bi-2-naphthyl ditosylate; 1,1′-双-2-萘基 DL-对-甲苯磺酸酯; (S)-(+)-联萘酚二对甲苯磺酸酯

Database IDs

• CAS Number: 128575-35-9; 128544-06-9; 137568-37-7
• MDL Number: MFCD02683044
• PubChem SID: 162229089; 24881652; 24881657; 24881680
• PubChem CID: 12121018

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 9.059919
• LogD (pH = 7.4): 9.059919
• Log P: 9.059919
• Molar Refractivity: 163.9418 cm^3
• Polarizability: 68.67456 Å^3
• Polar Surface Area: 86.74 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 176-180 °C(lit.); 177-181 °C(lit.); 180-184 °C(lit.)
• Optical Rotation: [α]20/D +29°, c = 1% in chloroform; [α]20/D -29°, c = 1% in chloroform

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%; 98%
• Optical Purity: ee: 97% (HPLC); ee: 98% (HPLC)
• Linear Formula: (CH3C6H4SO3C10H6-)2
• Empirical Formula (Hill Notation): C34H26O6S2

DETAILS

Sigma Aldrich - 596809

Packaging
5 g in glass bottle

Sigma Aldrich - 597252

Packaging
5 g in glass bottle