Basic information
- CAS
828915-76-0- Standard SMILES
C[C@H]1COS(=O)(=O)[C@H]2C[C@@H]3C=C[C@]12O3- InChIKey
XMPWNQZJLYHEPN-JBDRJPRFSA-N- Molecular formula
- C9H12O4S
- Average molar mass
- 216.26 g/mol
Names & identifiers
- Preferred name
- (1S,2S,6S,8R)-2-methyl-4,11-dioxa-5lambda6-thiatricyclo[6.2.1.01,6]undec-9-ene 5,5-dioxide
- IUPAC
- (1S,2S,6S,8R)-2-methyl-4,11-dioxa-5λ6-thiatricyclo[6.2.1.01,6]undec-9-ene 5,5-dioxide
- English name
- 7H-?4a,?7-?Epoxy-?2,?1-?benzoxathiin, 3,?4,?8,?8a-?tetrahydro-?4-?methyl-?, 1,?1-?dioxide, (4S,?4aS,?7R,?8aS)?-
- Molecular formula
- C9H12O4S
- Molecular weight
- 216.25
Names & synonyms
7H-4a,7-Epoxy-2,1-benzoxathiin, 3,4,8,8a-tetrahydro-4-methyl-, 1,1-dioxide, (4S,4aS,7R,8aS)-
Database identifiers
- CAS
828915-76-0
Properties
Computed structural properties
- XLogP
- 0.4
- Topological polar surface area
- 61 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 0
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 394
Physicochemical properties
- Boiling point
- 413.9 · 413.9±45.0 °C(Predicted)
- Density
- 1.44 · 1.44±0.1 g/cm3(Predicted)
Chemistry & industry
Suppliers1 total
CHEMSTEP[email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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