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Ecamsule
CAS: 92761-26-7 | C28H34O8S2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
92761-26-7
Molecular Formula:
C28H34O8S2
Molecular Mass:
562.71 g/mol
Names and Synonyms:
Ecamsule
Bicyclo[2.2.1]heptane-1-methanesulfonic acid, 3,3′-(1,4-phenylenedimethylidyne)bis[7,7-dimethyl-2-oxo-
3,3′-(1,4-Phenylenedimethylidyne)bis[7,7-dimethyl-2-oxobicyclo[2.2.1]heptane-1-methanesulfonic acid]
Terephthalylidene-3,3′-dicamphor-10,10′-disulfonic acid
Mexoryl SX
Ecamsule
3,3′-(1,4-Phenylenedimethine)bis(7,7-dimethyl-2-oxo-bicyclo[2.2.1]heptane-1-methanesulfonic acid
1,4-Di(2-oxo-10-sulpho-3-bornylidenemethyl)benzene
1,4-Di(2-oxo-10-Sulfo-3-bornylidenemethyl)Benzene
Identifiers:
SMILES:
CC1(C)C2CCC1(CS(=O)(=O)O)C(=O)C2=Cc1ccc(C=C2C(=O)C3(CS(=O)(=O)O)CCC2C3(C)C)cc1
InChI:
InChI=1S/C28H34O8S2/c1-25(2)21-9-11-27(25,15-37(31,32)33)23(29)19(21)13-17-5-7-18(8-6-17)14-20-22-10-12-28(24(20)30,26(22,3)4)16-38(34,35)36/h5-8,13-14,21-22H,9-12,15-16H2,1-4H3,(H,31,32,33)(H,34,35,36)
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 | 562.71 g/mol | CAS Common Chemistry |
| 562.7060000000004 g/mol | RDKit | |
| 562.1695100479999 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Ecamsule | CAS Common Chemistry |
| Canonical SMILES | O=C1C(=CC2=CC=C(C=C2)C=C3C(=O)C4(CCC3C4(C)C)CS(=O)(=O)O)C5CCC1(CS(=O)(=O)O)C5(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C28H34O8S2/c1-25(2)21-9-11-27(25,15-37(31,32)33)23(29)19(21)13-17-5-7-18(8-6-17)14-20-22-10-12-28(24(20)30,26(22,3)4)16-38(34,35)36/h5-8,13-14,21-22H,9-12,15-16H2,1-4H3,(H,31,32,33)(H,34,35,36) | CAS Common Chemistry |
| InChI Key | InChIKey=HEAHZSUCFKFERC-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Ecamsule | CAS Common Chemistry |
| Heavy Atom Count | 38 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 142.87999999999997 Ų | RDKit |
| LogP | 4.239600000000003 | RDKit |
| Molar Refractivity | 143.11719999999985 | RDKit |
