4-[4-(3,4-difluorophenyl)-2-ethylphenyl]-2,2,6,6-tetramethyl-1,1-dioxothiane-3,5-dione

C23H24F2O4S — CID 90877496

IUPAC4-[4-(3,4-difluorophenyl)-2-ethylphenyl]-2,2,6,6-tetramethyl-1,1-dioxothiane-3,5-dione
SMILESCCc1cc(-c2ccc(F)c(F)c2)ccc1C1C(=O)C(C)(C)S(=O)(=O)C(C)(C)C1=O
InChIInChI=1S/C23H24F2O4S/c1-6-13-11-14(15-8-10-17(24)18(25)12-15)7-9-16(13)19-20(26)22(2,3)30(28,29)23(4,5)21(19)27/h7-12,19H,6H2,1-5H3
InChIKeyRMGOHBGNMLFOQE-UHFFFAOYSA-N
MW434.50 g/mol
LogP4.40
Rot. Bonds3

About 4-[4-(3,4-difluorophenyl)-2-ethylphenyl]-2,2,6,6-tetramethyl-1,1-dioxothiane-3,5-dione

4-[4-(3,4-difluorophenyl)-2-ethylphenyl]-2,2,6,6-tetramethyl-1,1-dioxothiane-3,5-dione (PubChem CID 90877496) has the molecular formula C23H24F2O4S and a molecular weight of 434.50 g/mol. Its IUPAC name is 4-[4-(3,4-difluorophenyl)-2-ethylphenyl]-2,2,6,6-tetramethyl-1,1-dioxothiane-3,5-dione.

Molecular Properties

Compound Name4-[4-(3,4-difluorophenyl)-2-ethylphenyl]-2,2,6,6-tetramethyl-1,1-dioxothiane-3,5-dione
PubChem CID90877496
Molecular FormulaC23H24F2O4S
Molecular Weight434.50 g/mol
Exact Mass434.14
IUPAC Name4-[4-(3,4-difluorophenyl)-2-ethylphenyl]-2,2,6,6-tetramethyl-1,1-dioxothiane-3,5-dione
SMILESCCc1cc(-c2ccc(F)c(F)c2)ccc1C1C(=O)C(C)(C)S(=O)(=O)C(C)(C)C1=O
InChIInChI=1S/C23H24F2O4S/c1-6-13-11-14(15-8-10-17(24)18(25)12-15)7-9-16(13)19-20(26)22(2,3)30(28,29)23(4,5)21(19)27/h7-12,19H,6H2,1-5H3
InChIKeyRMGOHBGNMLFOQE-UHFFFAOYSA-N
XLogP4.40
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.50
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(3,4-difluorophenyl)-2-ethylphenyl]-2,2,6,6-tetramethyl-1,1-dioxothiane-3,5-dione?
The IUPAC name of 4-[4-(3,4-difluorophenyl)-2-ethylphenyl]-2,2,6,6-tetramethyl-1,1-dioxothiane-3,5-dione (CID 90877496) is 4-[4-(3,4-difluorophenyl)-2-ethylphenyl]-2,2,6,6-tetramethyl-1,1-dioxothiane-3,5-dione.
What is the SMILES notation for 4-[4-(3,4-difluorophenyl)-2-ethylphenyl]-2,2,6,6-tetramethyl-1,1-dioxothiane-3,5-dione?
The canonical SMILES for 4-[4-(3,4-difluorophenyl)-2-ethylphenyl]-2,2,6,6-tetramethyl-1,1-dioxothiane-3,5-dione is CCc1cc(-c2ccc(F)c(F)c2)ccc1C1C(=O)C(C)(C)S(=O)(=O)C(C)(C)C1=O.
What is the InChIKey of 4-[4-(3,4-difluorophenyl)-2-ethylphenyl]-2,2,6,6-tetramethyl-1,1-dioxothiane-3,5-dione?
The InChIKey is RMGOHBGNMLFOQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F2O4S/c1-6-13-11-14(15-8-10-17(24)18(25)12-15)7-9-16(13)19-20(26)22(2,3)30(28,29)23(4,5)21(19)27/h7-12,19H,6H2,1-5H3.
What are the key properties of 4-[4-(3,4-difluorophenyl)-2-ethylphenyl]-2,2,6,6-tetramethyl-1,1-dioxothiane-3,5-dione?
4-[4-(3,4-difluorophenyl)-2-ethylphenyl]-2,2,6,6-tetramethyl-1,1-dioxothiane-3,5-dione has a molecular weight of 434.50 g/mol, XLogP of 4.40, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(3,4-difluorophenyl)-2-ethylphenyl]-2,2,6,6-tetramethyl-1,1-dioxothiane-3,5-dione is sourced from PubChem (CID 90877496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).