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

C23H21ClF4O3S — CID 134937818

IUPACchloromethyl 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
SMILESC=CCC1=C(C)C(Sc2c(F)c(F)c(C)c(F)c2F)(C(=O)OCCl)C(C)=C(CC=C)C1=O
InChIInChI=1S/C23H21ClF4O3S/c1-6-8-14-12(4)23(22(30)31-10-24,13(5)15(9-7-2)20(14)29)32-21-18(27)16(25)11(3)17(26)19(21)28/h6-7H,1-2,8-10H2,3-5H3
InChIKeyWQFSMWQSKOFWRA-UHFFFAOYSA-N
MW488.93 g/mol
LogP6.49
Rot. Bonds8

About 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

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 (PubChem CID 134937818) has the molecular formula C23H21ClF4O3S and a molecular weight of 488.93 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namechloromethyl 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
PubChem CID134937818
Molecular FormulaC23H21ClF4O3S
Molecular Weight488.93 g/mol
Exact Mass488.08
IUPAC Namechloromethyl 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
SMILESC=CCC1=C(C)C(Sc2c(F)c(F)c(C)c(F)c2F)(C(=O)OCCl)C(C)=C(CC=C)C1=O
InChIInChI=1S/C23H21ClF4O3S/c1-6-8-14-12(4)23(22(30)31-10-24,13(5)15(9-7-2)20(14)29)32-21-18(27)16(25)11(3)17(26)19(21)28/h6-7H,1-2,8-10H2,3-5H3
InChIKeyWQFSMWQSKOFWRA-UHFFFAOYSA-N
XLogP6.49
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.93
LogP ≤ 56.49
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=CCC1=C(C)C(Sc2c(F)c(F)c(C)c(F)c2F)(C(=O)OCCl)C(C)=C(CC=C)C1=O.
What is the InChIKey of 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?
The InChIKey is WQFSMWQSKOFWRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClF4O3S/c1-6-8-14-12(4)23(22(30)31-10-24,13(5)15(9-7-2)20(14)29)32-21-18(27)16(25)11(3)17(26)19(21)28/h6-7H,1-2,8-10H2,3-5H3.
What are the key properties of 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?
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 has a molecular weight of 488.93 g/mol, XLogP of 6.49, 8 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-3,5-bis(prop-2-enyl)-1-(2,3,5,6-tetrafluoro-4-methylphenyl)sulfanylcyclohexa-2,5-diene-1-carboxylate is sourced from PubChem (CID 134937818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).