chloromethyl 2,3,5,6-tetramethyl-4-oxo-1-(2,3,5,6-tetrafluoro-4-methylphenyl)sulfanylcyclohexa-2,5-diene-1-carboxylate

C19H17ClF4O3S — CID 134936720

IUPACchloromethyl 2,3,5,6-tetramethyl-4-oxo-1-(2,3,5,6-tetrafluoro-4-methylphenyl)sulfanylcyclohexa-2,5-diene-1-carboxylate
SMILESCC1=C(C)C(Sc2c(F)c(F)c(C)c(F)c2F)(C(=O)OCCl)C(C)=C(C)C1=O
InChIInChI=1S/C19H17ClF4O3S/c1-7-10(4)19(18(26)27-6-20,11(5)8(2)16(7)25)28-17-14(23)12(21)9(3)13(22)15(17)24/h6H2,1-5H3
InChIKeyPUMZRCCPIIUMRL-UHFFFAOYSA-N
MW436.85 g/mol
LogP5.38
Rot. Bonds4

About chloromethyl 2,3,5,6-tetramethyl-4-oxo-1-(2,3,5,6-tetrafluoro-4-methylphenyl)sulfanylcyclohexa-2,5-diene-1-carboxylate

chloromethyl 2,3,5,6-tetramethyl-4-oxo-1-(2,3,5,6-tetrafluoro-4-methylphenyl)sulfanylcyclohexa-2,5-diene-1-carboxylate (PubChem CID 134936720) has the molecular formula C19H17ClF4O3S and a molecular weight of 436.85 g/mol. Its IUPAC name is chloromethyl 2,3,5,6-tetramethyl-4-oxo-1-(2,3,5,6-tetrafluoro-4-methylphenyl)sulfanylcyclohexa-2,5-diene-1-carboxylate.

Molecular Properties

Compound Namechloromethyl 2,3,5,6-tetramethyl-4-oxo-1-(2,3,5,6-tetrafluoro-4-methylphenyl)sulfanylcyclohexa-2,5-diene-1-carboxylate
PubChem CID134936720
Molecular FormulaC19H17ClF4O3S
Molecular Weight436.85 g/mol
Exact Mass436.05
IUPAC Namechloromethyl 2,3,5,6-tetramethyl-4-oxo-1-(2,3,5,6-tetrafluoro-4-methylphenyl)sulfanylcyclohexa-2,5-diene-1-carboxylate
SMILESCC1=C(C)C(Sc2c(F)c(F)c(C)c(F)c2F)(C(=O)OCCl)C(C)=C(C)C1=O
InChIInChI=1S/C19H17ClF4O3S/c1-7-10(4)19(18(26)27-6-20,11(5)8(2)16(7)25)28-17-14(23)12(21)9(3)13(22)15(17)24/h6H2,1-5H3
InChIKeyPUMZRCCPIIUMRL-UHFFFAOYSA-N
XLogP5.38
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.85
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of chloromethyl 2,3,5,6-tetramethyl-4-oxo-1-(2,3,5,6-tetrafluoro-4-methylphenyl)sulfanylcyclohexa-2,5-diene-1-carboxylate?
The IUPAC name of chloromethyl 2,3,5,6-tetramethyl-4-oxo-1-(2,3,5,6-tetrafluoro-4-methylphenyl)sulfanylcyclohexa-2,5-diene-1-carboxylate (CID 134936720) is chloromethyl 2,3,5,6-tetramethyl-4-oxo-1-(2,3,5,6-tetrafluoro-4-methylphenyl)sulfanylcyclohexa-2,5-diene-1-carboxylate.
What is the SMILES notation for chloromethyl 2,3,5,6-tetramethyl-4-oxo-1-(2,3,5,6-tetrafluoro-4-methylphenyl)sulfanylcyclohexa-2,5-diene-1-carboxylate?
The canonical SMILES for chloromethyl 2,3,5,6-tetramethyl-4-oxo-1-(2,3,5,6-tetrafluoro-4-methylphenyl)sulfanylcyclohexa-2,5-diene-1-carboxylate is CC1=C(C)C(Sc2c(F)c(F)c(C)c(F)c2F)(C(=O)OCCl)C(C)=C(C)C1=O.
What is the InChIKey of chloromethyl 2,3,5,6-tetramethyl-4-oxo-1-(2,3,5,6-tetrafluoro-4-methylphenyl)sulfanylcyclohexa-2,5-diene-1-carboxylate?
The InChIKey is PUMZRCCPIIUMRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClF4O3S/c1-7-10(4)19(18(26)27-6-20,11(5)8(2)16(7)25)28-17-14(23)12(21)9(3)13(22)15(17)24/h6H2,1-5H3.
What are the key properties of chloromethyl 2,3,5,6-tetramethyl-4-oxo-1-(2,3,5,6-tetrafluoro-4-methylphenyl)sulfanylcyclohexa-2,5-diene-1-carboxylate?
chloromethyl 2,3,5,6-tetramethyl-4-oxo-1-(2,3,5,6-tetrafluoro-4-methylphenyl)sulfanylcyclohexa-2,5-diene-1-carboxylate has a molecular weight of 436.85 g/mol, XLogP of 5.38, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for chloromethyl 2,3,5,6-tetramethyl-4-oxo-1-(2,3,5,6-tetrafluoro-4-methylphenyl)sulfanylcyclohexa-2,5-diene-1-carboxylate is sourced from PubChem (CID 134936720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).