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Molecule
1,1′-(1S)-[1,1′-Binaphthalene]-2,2′-Diyl Bis(4-Methylbenzenesulfonate)
CAS: 128544-06-9 · C34H26O6S2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 128544-06-9
- Molecular Formula
- C34H26O6S2
- Molecular Mass
- 594.71 g/mol
Identifiers
CAS Registry Number
128544-06-9
SMILES
Cc1ccc(S(=O)(=O)Oc2ccc3ccccc3c2-c2c(OS(=O)(=O)c3ccc(C)cc3)ccc3ccccc23)cc1
InChI Key
BKYJBVWKVKRIDN-UHFFFAOYSA-N
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
Names and Synonyms
- 1,1′-(1S)-[1,1′-Binaphthalene]-2,2′-Diyl Bis(4-Methylbenzenesulfonate) Systematic Name
- [1,1′-Binaphthalene]-2,2′-diol, 2,2′-bis(4-methylbenzenesulfonate), (1S)- Synonym
- [1,1′-Binaphthalene]-2,2′-diol, bis(4-methylbenzenesulfonate), (S)- Synonym
- 1,1′-(1S)-[1,1′-Binaphthalene]-2,2′-diyl bis(4-methylbenzenesulfonate) Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 594.71 g/mol | CAS Common Chemistry |
| 594.7100000000004 g/mol | RDKit | |
| 594.696 g/mol | chempirical lib | |
| Canonical SMILES | O=S(=O)(OC=1C=CC=2C=CC=CC2C1C3=C(OS(=O)(=O)C4=CC=C(C=C4)C)C=CC=5C=CC=CC53)C6=CC=C(C=C6)C | CAS Common Chemistry |
| 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 | CAS Common Chemistry |
| InChI Key | InChIKey=BKYJBVWKVKRIDN-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1,1′-(1S)-[1,1′-Binaphthalene]-2,2′-diyl bis(4-methylbenzenesulfonate) | CAS Common Chemistry |
| Heavy Atom Count | 42 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 6 | RDKit |
| Topological Polar Surface Area | 86.74000000000001 Ų | RDKit |
| 86.74 Ų | RDKit | |
| LogP | 7.812240000000007 | RDKit |
| 7.8122 | RDKit | |
| Molar Refractivity | 164.87559999999962 cm³/mol | RDKit |
| Ring Count | 6 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0588 | RDKit |
| 0.06 | chempirical lib | |
| Exact Mass | 594.117080552 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 594.71 g/mol. Edit any field — others recompute live.
