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Sodium 2-Hydroxy-4-Methoxybenzophenone-5-Sulfonate
CAS: 6628-37-1 | C14H12NaO6S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
6628-37-1
Molecular Formula:
C14H12NaO6S
Molecular Mass:
331.30 g/mol
Names and Synonyms:
Sodium 2-Hydroxy-4-Methoxybenzophenone-5-Sulfonate
Benzenesulfonic acid, 5-benzoyl-4-hydroxy-2-methoxy-, sodium salt (1:1)
Benzenesulfonic acid, 5-benzoyl-4-hydroxy-2-methoxy-, monosodium salt
Benzenesulfonic acid, 5-benzoyl-4-hydroxy-2-methoxy-, sodium salt
Sodium 2-hydroxy-4-methoxybenzophenone-5-sulfonate
Benzophenone 5
Uvin 1MS40
Sulibenzone
Uvistat 1121
Cyasorb UV 284
2-Hydroxy-4-methoxybenzophenone-5-sulfonic acid sodium salt
Sodium 5-benzoyl-4-hydroxy-2-methoxybenzenesulfonate
Sodium benzophenone-2-hydroxy-4-methoxy-5-sulfonate
ASL 24ST
2-Hydroxy-4-methoxybenzophenone-5-sodium sulfonate
Identifiers:
SMILES:
COc1cc(O)c(C(=O)c2ccccc2)cc1S(=O)(=O)O.[Na]
InChI:
InChI=1S/C14H12O6S.Na/c1-20-12-8-11(15)10(7-13(12)21(17,18)19)14(16)9-5-3-2-4-6-9;/h2-8,15H,1H3,(H,17,18,19);
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 331.30 g/mol | CAS Common Chemistry |
| 331.30100000000004 g/mol | RDKit | |
| 331.02522838399994 g/mol | RDKit | |
| Canonical SMILES | [Na].O=C(C=1C=CC=CC1)C=2C=C(C(OC)=CC2O)S(=O)(=O)O | CAS Common Chemistry |
| InChI | InChI=1S/C14H12O6S.Na/c1-20-12-8-11(15)10(7-13(12)21(17,18)19)14(16)9-5-3-2-4-6-9;/h2-8,15H,1H3,(H,17,18,19); | CAS Common Chemistry |
| InChI Key | InChIKey=YCSKILQQVIHGJI-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Sodium 2-hydroxy-4-methoxybenzophenone-5-sulfonate | CAS Common Chemistry |
| Heavy Atom Count | 22 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 100.9 Ų | RDKit |
| LogP | 1.4977 | RDKit |
| Molar Refractivity | 80.10190000000003 | RDKit |
