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

C18H13F5O4S — CID 71521322

IUPACdimethyl 2-[(3,4-difluorophenyl)sulfanyl-(2,3,6-trifluorophenyl)methyl]propanedioate
SMILESCOC(=O)C(C(=O)OC)C(Sc1ccc(F)c(F)c1)c1c(F)ccc(F)c1F
InChIInChI=1S/C18H13F5O4S/c1-26-17(24)14(18(25)27-2)16(13-10(20)5-6-11(21)15(13)23)28-8-3-4-9(19)12(22)7-8/h3-7,14,16H,1-2H3
InChIKeyBUQOKGLRTKPKQU-UHFFFAOYSA-N
MW420.36 g/mol
LogP4.18
Rot. Bonds6

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

dimethyl 2-[(3,4-difluorophenyl)sulfanyl-(2,3,6-trifluorophenyl)methyl]propanedioate (PubChem CID 71521322) has the molecular formula C18H13F5O4S and a molecular weight of 420.36 g/mol. Its IUPAC name is dimethyl 2-[(3,4-difluorophenyl)sulfanyl-(2,3,6-trifluorophenyl)methyl]propanedioate.

Molecular Properties

Compound Namedimethyl 2-[(3,4-difluorophenyl)sulfanyl-(2,3,6-trifluorophenyl)methyl]propanedioate
PubChem CID71521322
Molecular FormulaC18H13F5O4S
Molecular Weight420.36 g/mol
Exact Mass420.05
IUPAC Namedimethyl 2-[(3,4-difluorophenyl)sulfanyl-(2,3,6-trifluorophenyl)methyl]propanedioate
SMILESCOC(=O)C(C(=O)OC)C(Sc1ccc(F)c(F)c1)c1c(F)ccc(F)c1F
InChIInChI=1S/C18H13F5O4S/c1-26-17(24)14(18(25)27-2)16(13-10(20)5-6-11(21)15(13)23)28-8-3-4-9(19)12(22)7-8/h3-7,14,16H,1-2H3
InChIKeyBUQOKGLRTKPKQU-UHFFFAOYSA-N
XLogP4.18
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.36
LogP ≤ 54.18
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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Related Compounds

Methyl 2-(2-fluorophenyl)sulfanyl-2-phenylpent-4-enoate
CID 146167283
Ethyl 2,2-difluoro-4-phenyl-4-phenylsulfanylbutanoate
CID 177849913
Ethyl 3-phenyl-2-(phenylsulfanyl)propanoate
CID 257580
Dimethyl 3-phenyl-4-(phenylsulfanylmethyl)cyclopentane-1,1-dicarboxylate
CID 101376300
Diethyl 2-{[(3-methoxy-3-oxopropyl)sulfanyl](phenyl)methyl}malonate
CID 129839748
Ethyl 2-benzyl-2-methyl-3-oxo-4-(2,3,4,5,6-pentafluorophenyl)sulfanylbutanoate
CID 10432932
5-[(1R,2S)-2-(2-fluorophenyl)sulfanylcyclohexyl]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 102573440
Dimethyl 3-(4-fluorophenyl)-4-(4-(methylsulfonyl)phenyl)cyclopent-3-ene-1,1-dicarboxylate
CID 10342760
Methyl 1-methyl-2,4-dioxo-6-[2-[4-(trifluoromethyl)phenyl]sulfanylethyl]cyclohexane-1-carboxylate
CID 14328420
6-Methoxycarbonyl-5-[2-(4-trifluoromethylphenylthio)ethyl]cyclohexane-1,3-dione
CID 15017476
propan-2-yl (3R)-3-(3,5-difluorophenyl)-3-(4-methylsulfanylphenyl)propanoate
CID 16755365
Ethyl 4-fluoro-alpha-[[(2-fluorophenyl)thio]methyl]benzeneacetate
CID 19927552

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[(3,4-difluorophenyl)sulfanyl-(2,3,6-trifluorophenyl)methyl]propanedioate?
The IUPAC name of dimethyl 2-[(3,4-difluorophenyl)sulfanyl-(2,3,6-trifluorophenyl)methyl]propanedioate (CID 71521322) is dimethyl 2-[(3,4-difluorophenyl)sulfanyl-(2,3,6-trifluorophenyl)methyl]propanedioate.
What is the SMILES notation for dimethyl 2-[(3,4-difluorophenyl)sulfanyl-(2,3,6-trifluorophenyl)methyl]propanedioate?
The canonical SMILES for dimethyl 2-[(3,4-difluorophenyl)sulfanyl-(2,3,6-trifluorophenyl)methyl]propanedioate is COC(=O)C(C(=O)OC)C(Sc1ccc(F)c(F)c1)c1c(F)ccc(F)c1F.
What is the InChIKey of dimethyl 2-[(3,4-difluorophenyl)sulfanyl-(2,3,6-trifluorophenyl)methyl]propanedioate?
The InChIKey is BUQOKGLRTKPKQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F5O4S/c1-26-17(24)14(18(25)27-2)16(13-10(20)5-6-11(21)15(13)23)28-8-3-4-9(19)12(22)7-8/h3-7,14,16H,1-2H3.
What are the key properties of dimethyl 2-[(3,4-difluorophenyl)sulfanyl-(2,3,6-trifluorophenyl)methyl]propanedioate?
dimethyl 2-[(3,4-difluorophenyl)sulfanyl-(2,3,6-trifluorophenyl)methyl]propanedioate has a molecular weight of 420.36 g/mol, XLogP of 4.18, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[(3,4-difluorophenyl)sulfanyl-(2,3,6-trifluorophenyl)methyl]propanedioate is sourced from PubChem (CID 71521322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).