4,4,4-trifluoro-3-[2-[2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethyl]sulfanylacetyl]oxy-3-(trifluoromethyl)butanoate

C19H19F6O7S- — CID 164747417

IUPAC4,4,4-trifluoro-3-[2-[2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethyl]sulfanylacetyl]oxy-3-(trifluoromethyl)butanoate
SMILESO=C([O-])CC(OC(=O)CSCC(=O)OC12CC3CC(C1)C(=O)C(C3)C2)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C19H20F6O7S/c20-18(21,22)17(6-12(26)27,19(23,24)25)32-14(29)8-33-7-13(28)31-16-3-9-1-10(4-16)15(30)11(2-9)5-16/h9-11H,1-8H2,(H,26,27)/p-1
InChIKeyJDHDTOPBFNLRCN-UHFFFAOYSA-M
MW505.41 g/mol
LogP1.96
Rot. Bonds8

About 4,4,4-trifluoro-3-[2-[2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethyl]sulfanylacetyl]oxy-3-(trifluoromethyl)butanoate

4,4,4-trifluoro-3-[2-[2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethyl]sulfanylacetyl]oxy-3-(trifluoromethyl)butanoate (PubChem CID 164747417) has the molecular formula C19H19F6O7S- and a molecular weight of 505.41 g/mol. Its IUPAC name is 4,4,4-trifluoro-3-[2-[2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethyl]sulfanylacetyl]oxy-3-(trifluoromethyl)butanoate.

Molecular Properties

Compound Name4,4,4-trifluoro-3-[2-[2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethyl]sulfanylacetyl]oxy-3-(trifluoromethyl)butanoate
PubChem CID164747417
Molecular FormulaC19H19F6O7S-
Molecular Weight505.41 g/mol
Exact Mass505.08
IUPAC Name4,4,4-trifluoro-3-[2-[2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethyl]sulfanylacetyl]oxy-3-(trifluoromethyl)butanoate
SMILESO=C([O-])CC(OC(=O)CSCC(=O)OC12CC3CC(C1)C(=O)C(C3)C2)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C19H20F6O7S/c20-18(21,22)17(6-12(26)27,19(23,24)25)32-14(29)8-33-7-13(28)31-16-3-9-1-10(4-16)15(30)11(2-9)5-16/h9-11H,1-8H2,(H,26,27)/p-1
InChIKeyJDHDTOPBFNLRCN-UHFFFAOYSA-M
XLogP1.96
TPSA109.80 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.41
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 4,4,4-trifluoro-3-[2-[2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethyl]sulfanylacetyl]oxy-3-(trifluoromethyl)butanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-3-[2-[2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethyl]sulfanylacetyl]oxy-3-(trifluoromethyl)butanoate?
The IUPAC name of 4,4,4-trifluoro-3-[2-[2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethyl]sulfanylacetyl]oxy-3-(trifluoromethyl)butanoate (CID 164747417) is 4,4,4-trifluoro-3-[2-[2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethyl]sulfanylacetyl]oxy-3-(trifluoromethyl)butanoate.
What is the SMILES notation for 4,4,4-trifluoro-3-[2-[2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethyl]sulfanylacetyl]oxy-3-(trifluoromethyl)butanoate?
The canonical SMILES for 4,4,4-trifluoro-3-[2-[2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethyl]sulfanylacetyl]oxy-3-(trifluoromethyl)butanoate is O=C([O-])CC(OC(=O)CSCC(=O)OC12CC3CC(C1)C(=O)C(C3)C2)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 4,4,4-trifluoro-3-[2-[2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethyl]sulfanylacetyl]oxy-3-(trifluoromethyl)butanoate?
The InChIKey is JDHDTOPBFNLRCN-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H20F6O7S/c20-18(21,22)17(6-12(26)27,19(23,24)25)32-14(29)8-33-7-13(28)31-16-3-9-1-10(4-16)15(30)11(2-9)5-16/h9-11H,1-8H2,(H,26,27)/p-1.
What are the key properties of 4,4,4-trifluoro-3-[2-[2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethyl]sulfanylacetyl]oxy-3-(trifluoromethyl)butanoate?
4,4,4-trifluoro-3-[2-[2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethyl]sulfanylacetyl]oxy-3-(trifluoromethyl)butanoate has a molecular weight of 505.41 g/mol, XLogP of 1.96, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-3-[2-[2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethyl]sulfanylacetyl]oxy-3-(trifluoromethyl)butanoate is sourced from PubChem (CID 164747417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).