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Molecule
Benzophenone 9
CAS: 76656-36-5 · C15H14Na2O11S2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 76656-36-5
- Molecular Formula
- C15H14Na2O11S2
- Molecular Mass
- 480.38 g/mol
Identifiers
CAS Registry Number
76656-36-5
SMILES
COc1cc(O)c(C(=O)c2cc(S(=O)(=O)O)c(OC)cc2O)cc1S(=O)(=O)O.[Na].[Na]
InChI Key
NSAOIAYLNQLPAZ-UHFFFAOYSA-N
InChI
InChI=1S/C15H14O11S2.2Na/c1-25-11-5-9(16)7(3-13(11)27(19,20)21)15(18)8-4-14(28(22,23)24)12(26-2)6-10(8)17;;/h3-6,16-17H,1-2H3,(H,19,20,21)(H,22,23,24);;
Names and Synonyms
- Benzophenone 9 Synonym
- Benzenesulfonic acid, 3,3′-carbonylbis[4-hydroxy-6-methoxy-, sodium salt (1:2) Synonym
- Benzenesulfonic acid, 3,3′-carbonylbis[4-hydroxy-6-methoxy-, disodium salt Synonym
- Uvinul DS 49 Synonym
- Benzophenone 9 Synonym
- Uvinul 3048 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 480.38 g/mol | CAS Common Chemistry |
| 480.38000000000017 g/mol | RDKit | |
| 482.382 g/mol | chempirical lib | |
| Canonical SMILES | [Na].O=C(C=1C=C(C(OC)=CC1O)S(=O)(=O)O)C=2C=C(C(OC)=CC2O)S(=O)(=O)O | CAS Common Chemistry |
| InChI | InChI=1S/C15H14O11S2.2Na/c1-25-11-5-9(16)7(3-13(11)27(19,20)21)15(18)8-4-14(28(22,23)24)12(26-2)6-10(8)17;;/h3-6,16-17H,1-2H3,(H,19,20,21)(H,22,23,24);; | CAS Common Chemistry |
| InChI Key | InChIKey=NSAOIAYLNQLPAZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Benzophenone 9 | CAS Common Chemistry |
| Heavy Atom Count | 30 | RDKit |
| Hydrogen Bond Acceptors | 9 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 184.73 Ų | RDKit |
| LogP | 0.07780000000000009 | RDKit |
| 0.0778 | RDKit | |
| Molar Refractivity | 103.88730000000004 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1333 | RDKit |
| 0.13 | chempirical lib | |
| Exact Mass | 479.9772918279999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
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 = 480.38 g/mol. Edit any field — others recompute live.
