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trans Resveratrol 3-Sulfate
1. Names and Identifiers
- 1.1 Name
- trans Resveratrol 3-Sulfate
- 1.2 Synonyms
- 1,3-Benzenediol, 5-[(1E)-2-(4-hydroxyphenyl)ethenyl]-, 1-(hydrogen sulfate); Resveratrol Impurity 4 (Resveratrol-3-Sulfate); Resveratrol-3-O-Sulfate; Resveratrol-3-O-Sulfate (Trans); Resveratrol-3-Sulfate; trans Resveratrol 3-Sulfate;
- 1.3 CAS No.
- 553662-69-4
- 1.4 CID
- 25113755
- 1.5 Molecular Formula
- C14H12O6S
- 1.6 Inchi
- InChI=1S/C14H12O6S/c15-12-5-3-10(4-6-12)1-2-11-7-13(16)9-14(8-11)20-21(17,18)19/h1-9,15-16H,(H,17,18,19)/b2-1+
- 1.7 InChkey
- DULQFFCIVGYOFH-OWOJBTEDSA-N
- 1.8 Canonical Smiles
- C1=CC(=CC=C1C=CC2=CC(=CC(=C2)OS(=O)(=O)O)O)O
- 1.9 Isomers Smiles
- C1=CC(=CC=C1/C=C/C2=CC(=CC(=C2)OS(=O)(=O)O)O)O
2. MSDS
2.Hazard identification
2.1 Classification of the substance or mixture
no data available
2.2 GHS label elements, including precautionary statements
| Pictogram(s) | no data available |
| Signal word | no data available |
| Hazard statement(s) | no data available |
| Precautionary statement(s) | |
| Prevention | no data available |
| Response | no data available |
| Storage | no data available |
| Disposal | no data available |
2.3 Other hazards which do not result in classification
no data available
3. Computed Properties
- Molecular Weight：308.304g/mol
- Molecular Formula：C14H12O6S
- Compound Is Canonicalized：True
- Exact Mass：2.5
- XLogP3-AA：308.03545927
- Monoisotopic Mass：308.03545927
- Complexity：447
- Rotatable Bond Count：4
- Hydrogen Bond Donor Count：3
- Hydrogen Bond Acceptor Count：6
- Topological Polar Surface Area：112
- Heavy Atom Count：：21
- Defined Atom Stereocenter Count：0
- Undefined Atom Stereocenter Count：0
- Defined Bond Stereocenter Count：1
- Undefined Bond Stereocenter Count：0
- Isotope Atom Count：0
- Covalently-Bonded Unit Count：1
- CACTVS Substructure Key Fingerprint：AAADccBwOABAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAGgAACAAADASAmAAwBoAAAoCAAiBCADACAAAgIAAIiAAGCIgIJyKCERKAcAAlwBUImAeA4BQOIAABCAAAAABAAAIQAAAAAAAAAAAAAA==
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Update Time:2019/11/25
5. Realated Product Infomation
EN
