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Molecule
C.I. Fluorescent Brightener 351
CAS: 38775-22-3 · C28H22O6S2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 38775-22-3
- Molecular Formula
- C28H22O6S2
- Molecular Mass
- 518.61 g/mol
Identifiers
CAS Registry Number
38775-22-3
SMILES
O=S(=O)(O)c1ccccc1C=Cc1ccc(-c2ccc(C=Cc3ccccc3S(=O)(=O)O)cc2)cc1
InChI Key
SQAKQVFOMMLRPR-UHFFFAOYSA-N
InChI
InChI=1S/C28H22O6S2/c29-35(30,31)27-7-3-1-5-25(27)19-13-21-9-15-23(16-10-21)24-17-11-22(12-18-24)14-20-26-6-2-4-8-28(26)36(32,33)34/h1-20H,(H,29,30,31)(H,32,33,34)
Names and Synonyms
- C.I. Fluorescent Brightener 351 Synonym
- Benzenesulfonic acid, 2,2′-([1,1′-biphenyl]-4,4′-diyldi-2,1-ethenediyl)bis- Synonym
- 2,2′-([1,1′-Biphenyl]-4,4′-diyldi-2,1-ethenediyl)bis[benzenesulfonic acid] Synonym
- 4,4′-Bis[2-(2-sulfophenyl)ethenyl]biphenyl Synonym
- 4,4′-Bis(2-sulfostyryl)biphenyl Synonym
- Fluorescent Brightener 351 Synonym
- C.I. Fluorescent Brightener 351 Synonym
- C.I. 482200 Synonym
- Whitex NFW Synonym
- CBS Synonym
- CBS (fluorescent brightener) Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 518.61 g/mol | CAS Common Chemistry |
| 518.6120000000002 g/mol | RDKit | |
| 518.612 g/mol | RDKit | |
| 518.598 g/mol | chempirical lib | |
| Canonical SMILES | O=S(=O)(O)C=1C=CC=CC1C=CC=2C=CC(=CC2)C3=CC=C(C=C3)C=CC=4C=CC=CC4S(=O)(=O)O | CAS Common Chemistry |
| InChI | InChI=1S/C28H22O6S2/c29-35(30,31)27-7-3-1-5-25(27)19-13-21-9-15-23(16-10-21)24-17-11-22(12-18-24)14-20-26-6-2-4-8-28(26)36(32,33)34/h1-20H,(H,29,30,31)(H,32,33,34) | CAS Common Chemistry |
| InChI Key | InChIKey=SQAKQVFOMMLRPR-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | C.I. Fluorescent Brightener 351 | CAS Common Chemistry |
| Heavy Atom Count | 36 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 4 | RDKit |
| Topological Polar Surface Area | 108.74 Ų | RDKit |
| LogP | 6.187800000000006 | RDKit |
| 6.1878 | RDKit | |
| Molar Refractivity | 142.24719999999985 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 518.085780424 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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| 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 = 518.61 g/mol. Edit any field — others recompute live.
