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

C17H13ClF4O3S — CID 134937540

IUPACchloromethyl 2,6-dimethyl-4-oxo-1-(2,3,5,6-tetrafluoro-4-methylphenyl)sulfanylcyclohexa-2,5-diene-1-carboxylate
SMILESCC1=CC(=O)C=C(C)C1(Sc1c(F)c(F)c(C)c(F)c1F)C(=O)OCCl
InChIInChI=1S/C17H13ClF4O3S/c1-7-4-10(23)5-8(2)17(7,16(24)25-6-18)26-15-13(21)11(19)9(3)12(20)14(15)22/h4-5H,6H2,1-3H3
InChIKeyJIXYMSWBHLEOCI-UHFFFAOYSA-N
MW408.80 g/mol
LogP4.60
Rot. Bonds4

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

chloromethyl 2,6-dimethyl-4-oxo-1-(2,3,5,6-tetrafluoro-4-methylphenyl)sulfanylcyclohexa-2,5-diene-1-carboxylate (PubChem CID 134937540) has the molecular formula C17H13ClF4O3S and a molecular weight of 408.80 g/mol. Its IUPAC name is chloromethyl 2,6-dimethyl-4-oxo-1-(2,3,5,6-tetrafluoro-4-methylphenyl)sulfanylcyclohexa-2,5-diene-1-carboxylate.

Molecular Properties

Compound Namechloromethyl 2,6-dimethyl-4-oxo-1-(2,3,5,6-tetrafluoro-4-methylphenyl)sulfanylcyclohexa-2,5-diene-1-carboxylate
PubChem CID134937540
Molecular FormulaC17H13ClF4O3S
Molecular Weight408.80 g/mol
Exact Mass408.02
IUPAC Namechloromethyl 2,6-dimethyl-4-oxo-1-(2,3,5,6-tetrafluoro-4-methylphenyl)sulfanylcyclohexa-2,5-diene-1-carboxylate
SMILESCC1=CC(=O)C=C(C)C1(Sc1c(F)c(F)c(C)c(F)c1F)C(=O)OCCl
InChIInChI=1S/C17H13ClF4O3S/c1-7-4-10(23)5-8(2)17(7,16(24)25-6-18)26-15-13(21)11(19)9(3)12(20)14(15)22/h4-5H,6H2,1-3H3
InChIKeyJIXYMSWBHLEOCI-UHFFFAOYSA-N
XLogP4.60
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.80
LogP ≤ 54.60
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 2,6-dimethyl-4-oxo-1-(2,3,5,6-tetrafluoro-4-methylphenyl)sulfanylcyclohexa-2,5-diene-1-carboxylate?
The IUPAC name of chloromethyl 2,6-dimethyl-4-oxo-1-(2,3,5,6-tetrafluoro-4-methylphenyl)sulfanylcyclohexa-2,5-diene-1-carboxylate (CID 134937540) is chloromethyl 2,6-dimethyl-4-oxo-1-(2,3,5,6-tetrafluoro-4-methylphenyl)sulfanylcyclohexa-2,5-diene-1-carboxylate.
What is the SMILES notation for chloromethyl 2,6-dimethyl-4-oxo-1-(2,3,5,6-tetrafluoro-4-methylphenyl)sulfanylcyclohexa-2,5-diene-1-carboxylate?
The canonical SMILES for chloromethyl 2,6-dimethyl-4-oxo-1-(2,3,5,6-tetrafluoro-4-methylphenyl)sulfanylcyclohexa-2,5-diene-1-carboxylate is CC1=CC(=O)C=C(C)C1(Sc1c(F)c(F)c(C)c(F)c1F)C(=O)OCCl.
What is the InChIKey of chloromethyl 2,6-dimethyl-4-oxo-1-(2,3,5,6-tetrafluoro-4-methylphenyl)sulfanylcyclohexa-2,5-diene-1-carboxylate?
The InChIKey is JIXYMSWBHLEOCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClF4O3S/c1-7-4-10(23)5-8(2)17(7,16(24)25-6-18)26-15-13(21)11(19)9(3)12(20)14(15)22/h4-5H,6H2,1-3H3.
What are the key properties of chloromethyl 2,6-dimethyl-4-oxo-1-(2,3,5,6-tetrafluoro-4-methylphenyl)sulfanylcyclohexa-2,5-diene-1-carboxylate?
chloromethyl 2,6-dimethyl-4-oxo-1-(2,3,5,6-tetrafluoro-4-methylphenyl)sulfanylcyclohexa-2,5-diene-1-carboxylate has a molecular weight of 408.80 g/mol, XLogP of 4.60, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for chloromethyl 2,6-dimethyl-4-oxo-1-(2,3,5,6-tetrafluoro-4-methylphenyl)sulfanylcyclohexa-2,5-diene-1-carboxylate is sourced from PubChem (CID 134937540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).