dimethyl 2-[[4-(trifluoromethyl)phenyl]sulfanyl-(2,3,6-trifluorophenyl)methyl]propanedioate

C19H14F6O4S — CID 58445324

IUPACdimethyl 2-[[4-(trifluoromethyl)phenyl]sulfanyl-(2,3,6-trifluorophenyl)methyl]propanedioate
SMILESCOC(=O)C(C(=O)OC)C(Sc1ccc(C(F)(F)F)cc1)c1c(F)ccc(F)c1F
InChIInChI=1S/C19H14F6O4S/c1-28-17(26)14(18(27)29-2)16(13-11(20)7-8-12(21)15(13)22)30-10-5-3-9(4-6-10)19(23,24)25/h3-8,14,16H,1-2H3
InChIKeyHTQWUTDJHHJYNY-UHFFFAOYSA-N
MW452.37 g/mol
LogP4.92
Rot. Bonds6

About dimethyl 2-[[4-(trifluoromethyl)phenyl]sulfanyl-(2,3,6-trifluorophenyl)methyl]propanedioate

dimethyl 2-[[4-(trifluoromethyl)phenyl]sulfanyl-(2,3,6-trifluorophenyl)methyl]propanedioate (PubChem CID 58445324) has the molecular formula C19H14F6O4S and a molecular weight of 452.37 g/mol. Its IUPAC name is dimethyl 2-[[4-(trifluoromethyl)phenyl]sulfanyl-(2,3,6-trifluorophenyl)methyl]propanedioate.

Molecular Properties

Compound Namedimethyl 2-[[4-(trifluoromethyl)phenyl]sulfanyl-(2,3,6-trifluorophenyl)methyl]propanedioate
PubChem CID58445324
Molecular FormulaC19H14F6O4S
Molecular Weight452.37 g/mol
Exact Mass452.05
IUPAC Namedimethyl 2-[[4-(trifluoromethyl)phenyl]sulfanyl-(2,3,6-trifluorophenyl)methyl]propanedioate
SMILESCOC(=O)C(C(=O)OC)C(Sc1ccc(C(F)(F)F)cc1)c1c(F)ccc(F)c1F
InChIInChI=1S/C19H14F6O4S/c1-28-17(26)14(18(27)29-2)16(13-11(20)7-8-12(21)15(13)22)30-10-5-3-9(4-6-10)19(23,24)25/h3-8,14,16H,1-2H3
InChIKeyHTQWUTDJHHJYNY-UHFFFAOYSA-N
XLogP4.92
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.37
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[[4-(trifluoromethyl)phenyl]sulfanyl-(2,3,6-trifluorophenyl)methyl]propanedioate?
The IUPAC name of dimethyl 2-[[4-(trifluoromethyl)phenyl]sulfanyl-(2,3,6-trifluorophenyl)methyl]propanedioate (CID 58445324) is dimethyl 2-[[4-(trifluoromethyl)phenyl]sulfanyl-(2,3,6-trifluorophenyl)methyl]propanedioate.
What is the SMILES notation for dimethyl 2-[[4-(trifluoromethyl)phenyl]sulfanyl-(2,3,6-trifluorophenyl)methyl]propanedioate?
The canonical SMILES for dimethyl 2-[[4-(trifluoromethyl)phenyl]sulfanyl-(2,3,6-trifluorophenyl)methyl]propanedioate is COC(=O)C(C(=O)OC)C(Sc1ccc(C(F)(F)F)cc1)c1c(F)ccc(F)c1F.
What is the InChIKey of dimethyl 2-[[4-(trifluoromethyl)phenyl]sulfanyl-(2,3,6-trifluorophenyl)methyl]propanedioate?
The InChIKey is HTQWUTDJHHJYNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14F6O4S/c1-28-17(26)14(18(27)29-2)16(13-11(20)7-8-12(21)15(13)22)30-10-5-3-9(4-6-10)19(23,24)25/h3-8,14,16H,1-2H3.
What are the key properties of dimethyl 2-[[4-(trifluoromethyl)phenyl]sulfanyl-(2,3,6-trifluorophenyl)methyl]propanedioate?
dimethyl 2-[[4-(trifluoromethyl)phenyl]sulfanyl-(2,3,6-trifluorophenyl)methyl]propanedioate has a molecular weight of 452.37 g/mol, XLogP of 4.92, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[[4-(trifluoromethyl)phenyl]sulfanyl-(2,3,6-trifluorophenyl)methyl]propanedioate is sourced from PubChem (CID 58445324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).