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

C16H11F5O3S — CID 134937812

IUPACmethyl 2,6-dimethyl-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)=CC(=O)C=C1C
InChIInChI=1S/C16H11F5O3S/c1-6-4-8(22)5-7(2)16(6,15(23)24-3)25-14-12(20)10(18)9(17)11(19)13(14)21/h4-5H,1-3H3
InChIKeyCJMNZEHBNFHTAD-UHFFFAOYSA-N
MW378.32 g/mol
LogP3.86
Rot. Bonds3

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

methyl 2,6-dimethyl-4-oxo-1-(2,3,4,5,6-pentafluorophenyl)sulfanylcyclohexa-2,5-diene-1-carboxylate (PubChem CID 134937812) has the molecular formula C16H11F5O3S and a molecular weight of 378.32 g/mol. Its IUPAC name is methyl 2,6-dimethyl-4-oxo-1-(2,3,4,5,6-pentafluorophenyl)sulfanylcyclohexa-2,5-diene-1-carboxylate.

Molecular Properties

Compound Namemethyl 2,6-dimethyl-4-oxo-1-(2,3,4,5,6-pentafluorophenyl)sulfanylcyclohexa-2,5-diene-1-carboxylate
PubChem CID134937812
Molecular FormulaC16H11F5O3S
Molecular Weight378.32 g/mol
Exact Mass378.03
IUPAC Namemethyl 2,6-dimethyl-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)=CC(=O)C=C1C
InChIInChI=1S/C16H11F5O3S/c1-6-4-8(22)5-7(2)16(6,15(23)24-3)25-14-12(20)10(18)9(17)11(19)13(14)21/h4-5H,1-3H3
InChIKeyCJMNZEHBNFHTAD-UHFFFAOYSA-N
XLogP3.86
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.32
LogP ≤ 53.86
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'}

Analyze methyl 2,6-dimethyl-4-oxo-1-(2,3,4,5,6-pentafluorophenyl)sulfanylcyclohexa-2,5-diene-1-carboxylate with MolForge

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Related Compounds

Methyl 2,3,5,6-tetramethyl-4-oxo-1-(2,3,4,5,6-pentafluorophenyl)sulfanylcyclohexa-2,5-diene-1-carboxylate
CID 134936716
Chloromethyl 2,3,5,6-tetramethyl-4-oxo-1-(2,3,5,6-tetrafluoro-4-methylphenyl)sulfanylcyclohexa-2,5-diene-1-carboxylate
CID 134936720
Methyl 2,6-dimethyl-4-oxo-1-(2,3,4,5,6-pentafluorophenyl)sulfanyl-3,5-bis(prop-2-enyl)cyclohexa-2,5-diene-1-carboxylate
CID 134936971
Chloromethyl 2,6-dimethyl-4-oxo-1-(2,3,5,6-tetrafluoro-4-methylphenyl)sulfanylcyclohexa-2,5-diene-1-carboxylate
CID 134937540
Chloromethyl 2,6-dimethyl-4-oxo-3,5-bis(prop-2-enyl)-1-(2,3,5,6-tetrafluoro-4-methylphenyl)sulfanylcyclohexa-2,5-diene-1-carboxylate
CID 134937818
Methyl 2,3,5,6-tetramethyl-4-oxo-1-phenylsulfanylcyclohexa-2,5-diene-1-carboxylate
CID 134936210
Chloromethyl 2,3,5,6-tetramethyl-4-oxo-1-phenylsulfanylcyclohexa-2,5-diene-1-carboxylate
CID 134936574
Methyl 2,6-dimethyl-4-oxo-1-phenylsulfanyl-3,5-bis(prop-2-enyl)cyclohexa-2,5-diene-1-carboxylate
CID 134936970
Chloromethyl 2,6-dimethyl-4-oxo-1-phenylsulfanylcyclohexa-2,5-diene-1-carboxylate
CID 134937445
Methyl 2,6-dimethyl-4-oxo-1-phenylsulfanylcyclohexa-2,5-diene-1-carboxylate
CID 134937811
dimethyl (Z)-2-[(Z)-1,1,1,4,4,4-hexafluorobut-2-en-2-yl]-3-(2,3,4,5,6-pentafluorophenyl)sulfanylbut-2-enedioate
CID 177584053

Frequently Asked Questions

What is the IUPAC name of methyl 2,6-dimethyl-4-oxo-1-(2,3,4,5,6-pentafluorophenyl)sulfanylcyclohexa-2,5-diene-1-carboxylate?
The IUPAC name of methyl 2,6-dimethyl-4-oxo-1-(2,3,4,5,6-pentafluorophenyl)sulfanylcyclohexa-2,5-diene-1-carboxylate (CID 134937812) is methyl 2,6-dimethyl-4-oxo-1-(2,3,4,5,6-pentafluorophenyl)sulfanylcyclohexa-2,5-diene-1-carboxylate.
What is the SMILES notation for methyl 2,6-dimethyl-4-oxo-1-(2,3,4,5,6-pentafluorophenyl)sulfanylcyclohexa-2,5-diene-1-carboxylate?
The canonical SMILES for methyl 2,6-dimethyl-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)=CC(=O)C=C1C.
What is the InChIKey of methyl 2,6-dimethyl-4-oxo-1-(2,3,4,5,6-pentafluorophenyl)sulfanylcyclohexa-2,5-diene-1-carboxylate?
The InChIKey is CJMNZEHBNFHTAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11F5O3S/c1-6-4-8(22)5-7(2)16(6,15(23)24-3)25-14-12(20)10(18)9(17)11(19)13(14)21/h4-5H,1-3H3.
What are the key properties of methyl 2,6-dimethyl-4-oxo-1-(2,3,4,5,6-pentafluorophenyl)sulfanylcyclohexa-2,5-diene-1-carboxylate?
methyl 2,6-dimethyl-4-oxo-1-(2,3,4,5,6-pentafluorophenyl)sulfanylcyclohexa-2,5-diene-1-carboxylate has a molecular weight of 378.32 g/mol, XLogP of 3.86, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,6-dimethyl-4-oxo-1-(2,3,4,5,6-pentafluorophenyl)sulfanylcyclohexa-2,5-diene-1-carboxylate is sourced from PubChem (CID 134937812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).