2-[5-Tert-butyl-1,1-dioxo-3,3-bis(trifluoromethyl)-2,1lambda6-benzoxathiol-7-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol
Basic information
- CAS
84649-60-5- Standard SMILES
CC(C)(C)c1cc(C(O)(C(F)(F)F)C(F)(F)F)c2c(c1)C(C(F)(F)F)(C(F)(F)F)OS2(=O)=O- InChIKey
MLZNDSXDGKJYNE-UHFFFAOYSA-N- Molecular formula
- C16H12F12O4S
- Average molar mass
- 528.3 g/mol
- Monoisotopic mass
- 528.026468
Names & identifiers
- Preferred name
- 2-[5-Tert-butyl-1,1-dioxo-3,3-bis(trifluoromethyl)-2,1lambda6-benzoxathiol-7-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol
- IUPAC
- 2-[5-tert-butyl-1,1-dioxo-3,3-bis(trifluoromethyl)-2,1λ6-benzoxathiol-7-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol
Names & synonyms
NSC36246584649-60-5DTXSID40320633NSC-3624651,1,1,3,3,3-Hexafluoro-2-[5-(2-methyl-2-propanyl)-1,1-dioxido-3,3-bis(trifluoromethyl)-3H-2,1-benzoxathiol-7-yl]-2-propanol2-[5-tert-butyl-1,1-dioxo-3,3-bis(trifluoromethyl)-2,1$l^{6}-benzoxathiol-7-yl]-1,1,1,3,3,3-hexafluoro-propan-2-ol3H-2,1-Benzoxathiole-7-methanol, 5-(1,1-dimethylethyl)-.alpha.,.alpha.,3,3-tetrakis(trifluoromethyl)-, 1,1-dioxide3H-2,1-Benzoxathiole-7-methanol, 5-(1,1-dimethylethyl)-a,a,3,3-tetrakis(trifluoromethyl)-, 1,1-dioxide5-tert-Butyl-7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,3-bis(trifluoromethyl)-2,1lambda~6~-benzoxathiole-1,1(3H)-dione
Database identifiers
- CAS
84649-60-5- PubChem CID
- 338730
- DTXSID
DTXSID40320633
Properties
Computed structural properties
- XLogP
- 5.7
- Topological polar surface area
- 72 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 16
- Rotatable bonds
- 2
- Heavy atoms
- 33
- Formal charge
- 0
- Complexity
- 829
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