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Sulisobenzone
CAS: 4065-45-6 | C14H12O6S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
4065-45-6
Molecular Formula:
C14H12O6S
Molecular Mass:
308.31 g/mol
Names and Synonyms:
Sulisobenzone
Benzenesulfonic acid, 5-benzoyl-4-hydroxy-2-methoxy-
1-Phenol-4-sulfonic acid, 2-benzoyl-5-methoxy-
5-Benzoyl-4-hydroxy-2-methoxybenzenesulfonic acid
MS 40
3-Benzoyl-4-hydroxy-6-methoxybenzenesulfonic acid
2-Hydroxy-4-methoxybenzophenone-5-sulfonic acid
Spectra-Sorb UV 284
Sulisobenzone
Uval
Uvinul MS 40
2-Hydroxy-4-methoxy-5-sulfobenzophenone
2-Methoxy-4-hydroxy-5-benzoylbenzenesulfonic acid
Syntase 230
Benzophenone 4
Seesorb 101S
Uvasorb S 5
Sungard
NSC 60584
Uvinul D 5030
Viosorb 111
Escalol 577
UV 284
BP 4
Kemisorb 11S
Identifiers:
SMILES:
COc1cc(O)c(C(=O)c2ccccc2)cc1S(=O)(=O)O
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)
Key Properties
Boiling Point
491 °C
CAS Common Chemistry
Melting Point
145 °C
CAS Common Chemistry
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 | 308.31 g/mol | CAS Common Chemistry |
| 308.31100000000004 g/mol | RDKit | |
| 308.0354591039999 g/mol | RDKit | |
| 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 |
| Sulisobenzone | 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 | RDKit |
