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Molecule
Sodium 2-Hydroxy-4-Methoxybenzophenone-5-Sulfonate
CAS: 6628-37-1 · C14H12NaO6S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 6628-37-1
- Molecular Formula
- C14H12NaO6S
- Molecular Mass
- 331.30 g/mol
Identifiers
CAS Registry Number
6628-37-1
SMILES
COc1cc(O)c(C(=O)c2ccccc2)cc1S(=O)(=O)O.[Na]
InChI Key
YCSKILQQVIHGJI-UHFFFAOYSA-N
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);
Names and Synonyms
- Sodium 2-Hydroxy-4-Methoxybenzophenone-5-Sulfonate Synonym
- Benzenesulfonic acid, 5-benzoyl-4-hydroxy-2-methoxy-, sodium salt (1:1) Synonym
- Benzenesulfonic acid, 5-benzoyl-4-hydroxy-2-methoxy-, monosodium salt Synonym
- Benzenesulfonic acid, 5-benzoyl-4-hydroxy-2-methoxy-, sodium salt Synonym
- Sodium 2-hydroxy-4-methoxybenzophenone-5-sulfonate Synonym
- Benzophenone 5 Synonym
- Uvin 1MS40 Synonym
- Sulibenzone Synonym
- Uvistat 1121 Synonym
- Cyasorb UV 284 Synonym
- 2-Hydroxy-4-methoxybenzophenone-5-sulfonic acid sodium salt Synonym
- Sodium 5-benzoyl-4-hydroxy-2-methoxybenzenesulfonate Synonym
- Sodium benzophenone-2-hydroxy-4-methoxy-5-sulfonate Synonym
- ASL 24ST Synonym
- 2-Hydroxy-4-methoxybenzophenone-5-sodium sulfonate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 331.30 g/mol | CAS Common Chemistry |
| 331.30100000000004 g/mol | RDKit | |
| 331.301 g/mol | RDKit | |
| 332.302 g/mol | chempirical lib | |
| 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 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0714 | RDKit |
| 0.07 | chempirical lib | |
| Exact Mass | 331.02522838399994 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
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 = 331.30 g/mol. Edit any field — others recompute live.
