trans Resveratrol 3-Sulfate
- Iupac Name：[3-hydroxy-5-[(E)-2-(4-hydroxyphenyl)ethenyl]phenyl] hydrogen sulfate
- CAS No.: 553662-69-4
- Molecular Weight：308.304
- Modify Date.: 2022-11-11 09:55
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 (isomer)
- 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 InChIkey
- 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. Properties
- 2.1 Precise Quality
- 308.03500
- 2.1 PSA
- 112.44000
- 2.1 logP
- 3.53060
3. 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
4. Computational chemical data
- Molecular Weight: 308.304g/mol
- Molecular Formula: C14H12O6S
- Compound Is Canonicalized: True
- XLogP3-AA: 2.5
- Exact Mass: 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==
5. Recommended Suppliers
6. Realated Product Infomation
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