5-[3-[4-(fluoromethyl)phenyl]-10,10-dioxo-6-phenylthioxanthen-9-ylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione

C32H23FO6S — CID 70961872

IUPAC5-[3-[4-(fluoromethyl)phenyl]-10,10-dioxo-6-phenylthioxanthen-9-ylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCC1(C)OC(=O)C(=C2c3ccc(-c4ccccc4)cc3S(=O)(=O)c3cc(-c4ccc(CF)cc4)ccc32)C(=O)O1
InChIInChI=1S/C32H23FO6S/c1-32(2)38-30(34)29(31(35)39-32)28-24-14-12-22(20-6-4-3-5-7-20)16-26(24)40(36,37)27-17-23(13-15-25(27)28)21-10-8-19(18-33)9-11-21/h3-17H,18H2,1-2H3
InChIKeyKMNXGSWXCJTQME-UHFFFAOYSA-N
MW554.60 g/mol
LogP6.27
Rot. Bonds3

About 5-[3-[4-(fluoromethyl)phenyl]-10,10-dioxo-6-phenylthioxanthen-9-ylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione

5-[3-[4-(fluoromethyl)phenyl]-10,10-dioxo-6-phenylthioxanthen-9-ylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione (PubChem CID 70961872) has the molecular formula C32H23FO6S and a molecular weight of 554.60 g/mol. Its IUPAC name is 5-[3-[4-(fluoromethyl)phenyl]-10,10-dioxo-6-phenylthioxanthen-9-ylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name5-[3-[4-(fluoromethyl)phenyl]-10,10-dioxo-6-phenylthioxanthen-9-ylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
PubChem CID70961872
Molecular FormulaC32H23FO6S
Molecular Weight554.60 g/mol
Exact Mass554.12
IUPAC Name5-[3-[4-(fluoromethyl)phenyl]-10,10-dioxo-6-phenylthioxanthen-9-ylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCC1(C)OC(=O)C(=C2c3ccc(-c4ccccc4)cc3S(=O)(=O)c3cc(-c4ccc(CF)cc4)ccc32)C(=O)O1
InChIInChI=1S/C32H23FO6S/c1-32(2)38-30(34)29(31(35)39-32)28-24-14-12-22(20-6-4-3-5-7-20)16-26(24)40(36,37)27-17-23(13-15-25(27)28)21-10-8-19(18-33)9-11-21/h3-17H,18H2,1-2H3
InChIKeyKMNXGSWXCJTQME-UHFFFAOYSA-N
XLogP6.27
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.60
LogP ≤ 56.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[3-[4-(fluoromethyl)phenyl]-10,10-dioxo-6-phenylthioxanthen-9-ylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The IUPAC name of 5-[3-[4-(fluoromethyl)phenyl]-10,10-dioxo-6-phenylthioxanthen-9-ylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione (CID 70961872) is 5-[3-[4-(fluoromethyl)phenyl]-10,10-dioxo-6-phenylthioxanthen-9-ylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione.
What is the SMILES notation for 5-[3-[4-(fluoromethyl)phenyl]-10,10-dioxo-6-phenylthioxanthen-9-ylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The canonical SMILES for 5-[3-[4-(fluoromethyl)phenyl]-10,10-dioxo-6-phenylthioxanthen-9-ylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione is CC1(C)OC(=O)C(=C2c3ccc(-c4ccccc4)cc3S(=O)(=O)c3cc(-c4ccc(CF)cc4)ccc32)C(=O)O1.
What is the InChIKey of 5-[3-[4-(fluoromethyl)phenyl]-10,10-dioxo-6-phenylthioxanthen-9-ylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The InChIKey is KMNXGSWXCJTQME-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H23FO6S/c1-32(2)38-30(34)29(31(35)39-32)28-24-14-12-22(20-6-4-3-5-7-20)16-26(24)40(36,37)27-17-23(13-15-25(27)28)21-10-8-19(18-33)9-11-21/h3-17H,18H2,1-2H3.
What are the key properties of 5-[3-[4-(fluoromethyl)phenyl]-10,10-dioxo-6-phenylthioxanthen-9-ylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
5-[3-[4-(fluoromethyl)phenyl]-10,10-dioxo-6-phenylthioxanthen-9-ylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione has a molecular weight of 554.60 g/mol, XLogP of 6.27, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[4-(fluoromethyl)phenyl]-10,10-dioxo-6-phenylthioxanthen-9-ylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione is sourced from PubChem (CID 70961872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).