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Molecule
Sulisobenzone
CAS: 4065-45-6 · C14H12O6S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 4065-45-6
- Molecular Formula
- C14H12O6S
- Molecular Mass
- 308.31 g/mol
Identifiers
CAS Registry Number
4065-45-6
SMILES
COc1cc(O)c(C(=O)c2ccccc2)cc1S(=O)(=O)O
InChI Key
CXVGEDCSTKKODG-UHFFFAOYSA-N
InChI
InChI=1S/C14H12O6S/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
- Sulisobenzone Common Name
- Benzenesulfonic acid, 5-benzoyl-4-hydroxy-2-methoxy- Synonym
- 1-Phenol-4-sulfonic acid, 2-benzoyl-5-methoxy- Synonym
- 5-Benzoyl-4-hydroxy-2-methoxybenzenesulfonic acid Synonym
- MS 40 Synonym
- 3-Benzoyl-4-hydroxy-6-methoxybenzenesulfonic acid Synonym
- 2-Hydroxy-4-methoxybenzophenone-5-sulfonic acid Synonym
- Spectra-Sorb UV 284 Synonym
- Sulisobenzone Synonym
- Uval Synonym
- Uvinul MS 40 Synonym
- 2-Hydroxy-4-methoxy-5-sulfobenzophenone Synonym
- 2-Methoxy-4-hydroxy-5-benzoylbenzenesulfonic acid Synonym
- Syntase 230 Synonym
- Benzophenone 4 Synonym
- Seesorb 101S Synonym
- Uvasorb S 5 Synonym
- Sungard Synonym
- NSC 60584 Synonym
- Uvinul D 5030 Synonym
- Viosorb 111 Synonym
- Escalol 577 Synonym
- UV 284 Synonym
- BP 4 Synonym
- Kemisorb 11S Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 308.31 g/mol | CAS Common Chemistry |
| 308.31100000000004 g/mol | RDKit | |
| 308.311 g/mol | RDKit | |
| 308.304 g/mol | chempirical lib | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Sulisobenzone | CAS Common Chemistry |
| Boiling Point | 491 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(C=1C=CC=CC1)C=2C=C(C(OC)=CC2O)S(=O)(=O)O | CAS Common Chemistry |
| InChI | InChI=1S/C14H12O6S/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=CXVGEDCSTKKODG-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 145 °C | CAS Common Chemistry |
| Name | Benzophenone 4 | CAS Common Chemistry |
| Heavy Atom Count | 21 | 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 | 1.8785 | RDKit |
| Molar Refractivity | 74.34790000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0714 | RDKit |
| 0.07 | chempirical lib | |
| Exact Mass | 308.0354591039999 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 = 308.31 g/mol. Edit any field — others recompute live.
