4-[2-ethyl-4-(3,4,5-trifluorophenyl)phenyl]-2,2,6,6-tetramethyl-1,1-dioxothiane-3,5-dione

C23H23F3O4S — CID 90900883

IUPAC4-[2-ethyl-4-(3,4,5-trifluorophenyl)phenyl]-2,2,6,6-tetramethyl-1,1-dioxothiane-3,5-dione
SMILESCCc1cc(-c2cc(F)c(F)c(F)c2)ccc1C1C(=O)C(C)(C)S(=O)(=O)C(C)(C)C1=O
InChIInChI=1S/C23H23F3O4S/c1-6-12-9-13(14-10-16(24)19(26)17(25)11-14)7-8-15(12)18-20(27)22(2,3)31(29,30)23(4,5)21(18)28/h7-11,18H,6H2,1-5H3
InChIKeyMUECPRUJRSLHHT-UHFFFAOYSA-N
MW452.49 g/mol
LogP4.54
Rot. Bonds3

About 4-[2-ethyl-4-(3,4,5-trifluorophenyl)phenyl]-2,2,6,6-tetramethyl-1,1-dioxothiane-3,5-dione

4-[2-ethyl-4-(3,4,5-trifluorophenyl)phenyl]-2,2,6,6-tetramethyl-1,1-dioxothiane-3,5-dione (PubChem CID 90900883) has the molecular formula C23H23F3O4S and a molecular weight of 452.49 g/mol. Its IUPAC name is 4-[2-ethyl-4-(3,4,5-trifluorophenyl)phenyl]-2,2,6,6-tetramethyl-1,1-dioxothiane-3,5-dione.

Molecular Properties

Compound Name4-[2-ethyl-4-(3,4,5-trifluorophenyl)phenyl]-2,2,6,6-tetramethyl-1,1-dioxothiane-3,5-dione
PubChem CID90900883
Molecular FormulaC23H23F3O4S
Molecular Weight452.49 g/mol
Exact Mass452.13
IUPAC Name4-[2-ethyl-4-(3,4,5-trifluorophenyl)phenyl]-2,2,6,6-tetramethyl-1,1-dioxothiane-3,5-dione
SMILESCCc1cc(-c2cc(F)c(F)c(F)c2)ccc1C1C(=O)C(C)(C)S(=O)(=O)C(C)(C)C1=O
InChIInChI=1S/C23H23F3O4S/c1-6-12-9-13(14-10-16(24)19(26)17(25)11-14)7-8-15(12)18-20(27)22(2,3)31(29,30)23(4,5)21(18)28/h7-11,18H,6H2,1-5H3
InChIKeyMUECPRUJRSLHHT-UHFFFAOYSA-N
XLogP4.54
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.49
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-ethyl-4-(3,4,5-trifluorophenyl)phenyl]-2,2,6,6-tetramethyl-1,1-dioxothiane-3,5-dione?
The IUPAC name of 4-[2-ethyl-4-(3,4,5-trifluorophenyl)phenyl]-2,2,6,6-tetramethyl-1,1-dioxothiane-3,5-dione (CID 90900883) is 4-[2-ethyl-4-(3,4,5-trifluorophenyl)phenyl]-2,2,6,6-tetramethyl-1,1-dioxothiane-3,5-dione.
What is the SMILES notation for 4-[2-ethyl-4-(3,4,5-trifluorophenyl)phenyl]-2,2,6,6-tetramethyl-1,1-dioxothiane-3,5-dione?
The canonical SMILES for 4-[2-ethyl-4-(3,4,5-trifluorophenyl)phenyl]-2,2,6,6-tetramethyl-1,1-dioxothiane-3,5-dione is CCc1cc(-c2cc(F)c(F)c(F)c2)ccc1C1C(=O)C(C)(C)S(=O)(=O)C(C)(C)C1=O.
What is the InChIKey of 4-[2-ethyl-4-(3,4,5-trifluorophenyl)phenyl]-2,2,6,6-tetramethyl-1,1-dioxothiane-3,5-dione?
The InChIKey is MUECPRUJRSLHHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F3O4S/c1-6-12-9-13(14-10-16(24)19(26)17(25)11-14)7-8-15(12)18-20(27)22(2,3)31(29,30)23(4,5)21(18)28/h7-11,18H,6H2,1-5H3.
What are the key properties of 4-[2-ethyl-4-(3,4,5-trifluorophenyl)phenyl]-2,2,6,6-tetramethyl-1,1-dioxothiane-3,5-dione?
4-[2-ethyl-4-(3,4,5-trifluorophenyl)phenyl]-2,2,6,6-tetramethyl-1,1-dioxothiane-3,5-dione has a molecular weight of 452.49 g/mol, XLogP of 4.54, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-ethyl-4-(3,4,5-trifluorophenyl)phenyl]-2,2,6,6-tetramethyl-1,1-dioxothiane-3,5-dione is sourced from PubChem (CID 90900883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).