2-(5-Tert-butyl-3,3-dimethyl-2,1-benzoxathiol-7-yl)propan-2-yl benzoate
Basic information
- CAS
69105-23-3- Standard SMILES
CC(C)(C)c1cc2c(c(C(C)(C)OC(=O)c3ccccc3)c1)SOC2(C)C- InChIKey
HOUIBMGEYAFPKN-UHFFFAOYSA-N- Molecular formula
- C23H28O3S
- Average molar mass
- 384.5 g/mol
- Monoisotopic mass
- 384.17591592
Names & identifiers
- Preferred name
- 2-(5-Tert-butyl-3,3-dimethyl-2,1-benzoxathiol-7-yl)propan-2-yl benzoate
- IUPAC
- 2-(5-tert-butyl-3,3-dimethyl-2,1-benzoxathiol-7-yl)propan-2-yl benzoate
Names & synonyms
69105-23-3NSC3614002-(5-tert-butyl-3,3-dimethyl-2,1-benzoxathiol-7-yl)propan-2-yl benzoateDTXSID80320556NSC-3614002-(5-tert-Butyl-3,3-dimethyl-3H-2,1-benzoxathiol-7-yl)propan-2-yl benzoate
Database identifiers
- CAS
69105-23-3- PubChem CID
- 338480
- DTXSID
DTXSID80320556
Properties
Computed structural properties
- XLogP
- 5.8
- Topological polar surface area
- 60.8 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 5
- Heavy atoms
- 27
- Formal charge
- 0
- Complexity
- 542
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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