methyl 3-oxo-7-[4-(trifluoromethyl)phenyl]sulfanyl-2-(2,4,6-trimethylphenyl)heptanoate

C24H27F3O3S — CID 118461691

IUPACmethyl 3-oxo-7-[4-(trifluoromethyl)phenyl]sulfanyl-2-(2,4,6-trimethylphenyl)heptanoate
SMILESCOC(=O)C(C(=O)CCCCSc1ccc(C(F)(F)F)cc1)c1c(C)cc(C)cc1C
InChIInChI=1S/C24H27F3O3S/c1-15-13-16(2)21(17(3)14-15)22(23(29)30-4)20(28)7-5-6-12-31-19-10-8-18(9-11-19)24(25,26)27/h8-11,13-14,22H,5-7,12H2,1-4H3
InChIKeyDUPKWWFGCDWBER-UHFFFAOYSA-N
MW452.54 g/mol
LogP6.42
Rot. Bonds9

About methyl 3-oxo-7-[4-(trifluoromethyl)phenyl]sulfanyl-2-(2,4,6-trimethylphenyl)heptanoate

methyl 3-oxo-7-[4-(trifluoromethyl)phenyl]sulfanyl-2-(2,4,6-trimethylphenyl)heptanoate (PubChem CID 118461691) has the molecular formula C24H27F3O3S and a molecular weight of 452.54 g/mol. Its IUPAC name is methyl 3-oxo-7-[4-(trifluoromethyl)phenyl]sulfanyl-2-(2,4,6-trimethylphenyl)heptanoate.

Molecular Properties

Compound Namemethyl 3-oxo-7-[4-(trifluoromethyl)phenyl]sulfanyl-2-(2,4,6-trimethylphenyl)heptanoate
PubChem CID118461691
Molecular FormulaC24H27F3O3S
Molecular Weight452.54 g/mol
Exact Mass452.16
IUPAC Namemethyl 3-oxo-7-[4-(trifluoromethyl)phenyl]sulfanyl-2-(2,4,6-trimethylphenyl)heptanoate
SMILESCOC(=O)C(C(=O)CCCCSc1ccc(C(F)(F)F)cc1)c1c(C)cc(C)cc1C
InChIInChI=1S/C24H27F3O3S/c1-15-13-16(2)21(17(3)14-15)22(23(29)30-4)20(28)7-5-6-12-31-19-10-8-18(9-11-19)24(25,26)27/h8-11,13-14,22H,5-7,12H2,1-4H3
InChIKeyDUPKWWFGCDWBER-UHFFFAOYSA-N
XLogP6.42
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.54
LogP ≤ 56.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3-oxo-7-[4-(trifluoromethyl)phenyl]sulfanyl-2-(2,4,6-trimethylphenyl)heptanoate?
The IUPAC name of methyl 3-oxo-7-[4-(trifluoromethyl)phenyl]sulfanyl-2-(2,4,6-trimethylphenyl)heptanoate (CID 118461691) is methyl 3-oxo-7-[4-(trifluoromethyl)phenyl]sulfanyl-2-(2,4,6-trimethylphenyl)heptanoate.
What is the SMILES notation for methyl 3-oxo-7-[4-(trifluoromethyl)phenyl]sulfanyl-2-(2,4,6-trimethylphenyl)heptanoate?
The canonical SMILES for methyl 3-oxo-7-[4-(trifluoromethyl)phenyl]sulfanyl-2-(2,4,6-trimethylphenyl)heptanoate is COC(=O)C(C(=O)CCCCSc1ccc(C(F)(F)F)cc1)c1c(C)cc(C)cc1C.
What is the InChIKey of methyl 3-oxo-7-[4-(trifluoromethyl)phenyl]sulfanyl-2-(2,4,6-trimethylphenyl)heptanoate?
The InChIKey is DUPKWWFGCDWBER-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27F3O3S/c1-15-13-16(2)21(17(3)14-15)22(23(29)30-4)20(28)7-5-6-12-31-19-10-8-18(9-11-19)24(25,26)27/h8-11,13-14,22H,5-7,12H2,1-4H3.
What are the key properties of methyl 3-oxo-7-[4-(trifluoromethyl)phenyl]sulfanyl-2-(2,4,6-trimethylphenyl)heptanoate?
methyl 3-oxo-7-[4-(trifluoromethyl)phenyl]sulfanyl-2-(2,4,6-trimethylphenyl)heptanoate has a molecular weight of 452.54 g/mol, XLogP of 6.42, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-oxo-7-[4-(trifluoromethyl)phenyl]sulfanyl-2-(2,4,6-trimethylphenyl)heptanoate is sourced from PubChem (CID 118461691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).