1-Methyl-4-oxocyclohexa-2,5-dien-1-yl hydrogen sulfate
Basic information
- CAS
94597-38-3- Standard SMILES
CC1(OS(=O)(=O)O)C=CC(=O)C=C1- InChIKey
VPGAIODQJBKUFV-UHFFFAOYSA-N- Molecular formula
- C7H8O5S
- Average molar mass
- 204.2 g/mol
- Monoisotopic mass
- 204.00924453
Names & identifiers
- Preferred name
- 1-Methyl-4-oxocyclohexa-2,5-dien-1-yl hydrogen sulfate
- IUPAC
- (1-methyl-4-oxocyclohexa-2,5-dien-1-yl) hydrogen sulfate
Names & synonyms
94597-38-31-methyl-4-oxocyclohexa-2,5-dien-1-yl hydrogen sulfate2,5-Cyclohexadien-1-one, 4-methyl-4-(sulfooxy)-DTXSID70915410
Database identifiers
- CAS
94597-38-3- PubChem CID
- 185355
- DTXSID
DTXSID70915410
Properties
Computed structural properties
- XLogP
- -0.2
- Topological polar surface area
- 89.1 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 2
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 354
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Compound notes
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