methyl 2,3,5,6-tetramethyl-4-oxo-1-(2,3,4,5,6-pentafluorophenyl)sulfanylcyclohexa-2,5-diene-1-carboxylate

C18H15F5O3S — CID 134936716

IUPACmethyl 2,3,5,6-tetramethyl-4-oxo-1-(2,3,4,5,6-pentafluorophenyl)sulfanylcyclohexa-2,5-diene-1-carboxylate
SMILESCOC(=O)C1(Sc2c(F)c(F)c(F)c(F)c2F)C(C)=C(C)C(=O)C(C)=C1C
InChIInChI=1S/C18H15F5O3S/c1-6-8(3)18(17(25)26-5,9(4)7(2)15(6)24)27-16-13(22)11(20)10(19)12(21)14(16)23/h1-5H3
InChIKeyMNULHJMUZAGBRX-UHFFFAOYSA-N
MW406.37 g/mol
LogP4.64
Rot. Bonds3

About methyl 2,3,5,6-tetramethyl-4-oxo-1-(2,3,4,5,6-pentafluorophenyl)sulfanylcyclohexa-2,5-diene-1-carboxylate

methyl 2,3,5,6-tetramethyl-4-oxo-1-(2,3,4,5,6-pentafluorophenyl)sulfanylcyclohexa-2,5-diene-1-carboxylate (PubChem CID 134936716) has the molecular formula C18H15F5O3S and a molecular weight of 406.37 g/mol. Its IUPAC name is methyl 2,3,5,6-tetramethyl-4-oxo-1-(2,3,4,5,6-pentafluorophenyl)sulfanylcyclohexa-2,5-diene-1-carboxylate.

Molecular Properties

Compound Namemethyl 2,3,5,6-tetramethyl-4-oxo-1-(2,3,4,5,6-pentafluorophenyl)sulfanylcyclohexa-2,5-diene-1-carboxylate
PubChem CID134936716
Molecular FormulaC18H15F5O3S
Molecular Weight406.37 g/mol
Exact Mass406.07
IUPAC Namemethyl 2,3,5,6-tetramethyl-4-oxo-1-(2,3,4,5,6-pentafluorophenyl)sulfanylcyclohexa-2,5-diene-1-carboxylate
SMILESCOC(=O)C1(Sc2c(F)c(F)c(F)c(F)c2F)C(C)=C(C)C(=O)C(C)=C1C
InChIInChI=1S/C18H15F5O3S/c1-6-8(3)18(17(25)26-5,9(4)7(2)15(6)24)27-16-13(22)11(20)10(19)12(21)14(16)23/h1-5H3
InChIKeyMNULHJMUZAGBRX-UHFFFAOYSA-N
XLogP4.64
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.37
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2,3,5,6-tetramethyl-4-oxo-1-(2,3,4,5,6-pentafluorophenyl)sulfanylcyclohexa-2,5-diene-1-carboxylate?
The IUPAC name of methyl 2,3,5,6-tetramethyl-4-oxo-1-(2,3,4,5,6-pentafluorophenyl)sulfanylcyclohexa-2,5-diene-1-carboxylate (CID 134936716) is methyl 2,3,5,6-tetramethyl-4-oxo-1-(2,3,4,5,6-pentafluorophenyl)sulfanylcyclohexa-2,5-diene-1-carboxylate.
What is the SMILES notation for methyl 2,3,5,6-tetramethyl-4-oxo-1-(2,3,4,5,6-pentafluorophenyl)sulfanylcyclohexa-2,5-diene-1-carboxylate?
The canonical SMILES for methyl 2,3,5,6-tetramethyl-4-oxo-1-(2,3,4,5,6-pentafluorophenyl)sulfanylcyclohexa-2,5-diene-1-carboxylate is COC(=O)C1(Sc2c(F)c(F)c(F)c(F)c2F)C(C)=C(C)C(=O)C(C)=C1C.
What is the InChIKey of methyl 2,3,5,6-tetramethyl-4-oxo-1-(2,3,4,5,6-pentafluorophenyl)sulfanylcyclohexa-2,5-diene-1-carboxylate?
The InChIKey is MNULHJMUZAGBRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F5O3S/c1-6-8(3)18(17(25)26-5,9(4)7(2)15(6)24)27-16-13(22)11(20)10(19)12(21)14(16)23/h1-5H3.
What are the key properties of methyl 2,3,5,6-tetramethyl-4-oxo-1-(2,3,4,5,6-pentafluorophenyl)sulfanylcyclohexa-2,5-diene-1-carboxylate?
methyl 2,3,5,6-tetramethyl-4-oxo-1-(2,3,4,5,6-pentafluorophenyl)sulfanylcyclohexa-2,5-diene-1-carboxylate has a molecular weight of 406.37 g/mol, XLogP of 4.64, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,3,5,6-tetramethyl-4-oxo-1-(2,3,4,5,6-pentafluorophenyl)sulfanylcyclohexa-2,5-diene-1-carboxylate is sourced from PubChem (CID 134936716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).