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Molecule
Ecamsule
CAS: 92761-26-7 · C28H34O8S2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 92761-26-7
- Molecular Formula
- C28H34O8S2
- Molecular Mass
- 562.71 g/mol
Identifiers
CAS Registry Number
92761-26-7
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 Key
HEAHZSUCFKFERC-UHFFFAOYSA-N
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)
Names and Synonyms
- Ecamsule Synonym
- Bicyclo[2.2.1]heptane-1-methanesulfonic acid, 3,3′-(1,4-phenylenedimethylidyne)bis[7,7-dimethyl-2-oxo- Synonym
- 3,3′-(1,4-Phenylenedimethylidyne)bis[7,7-dimethyl-2-oxobicyclo[2.2.1]heptane-1-methanesulfonic acid] Synonym
- Terephthalylidene-3,3′-dicamphor-10,10′-disulfonic acid Synonym
- Mexoryl SX Synonym
- Ecamsule Synonym
- 3,3′-(1,4-Phenylenedimethine)bis(7,7-dimethyl-2-oxo-bicyclo[2.2.1]heptane-1-methanesulfonic acid Synonym
- 1,4-Di(2-oxo-10-sulpho-3-bornylidenemethyl)benzene Synonym
- 1,4-Di(2-oxo-10-Sulfo-3-bornylidenemethyl)Benzene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 562.71 g/mol | CAS Common Chemistry |
| 562.7060000000004 g/mol | RDKit | |
| 562.706 g/mol | RDKit | |
| 562.692 g/mol | chempirical lib | |
| 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 |
| 142.88 Ų | RDKit | |
| LogP | 4.239600000000003 | RDKit |
| 4.2396 | RDKit | |
| Molar Refractivity | 143.11719999999985 cm³/mol | RDKit |
| Ring Count | 5 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5714 | RDKit |
| 0.57 | chempirical lib | |
| Exact Mass | 562.1695100479999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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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 = 562.71 g/mol. Edit any field — others recompute live.
