methyl 2-[4-chloro-3-[4-(2,6-dichlorophenyl)-2-hydroxy-6-oxocyclohexen-1-yl]sulfanylphenyl]acetate

C21H17Cl3O4S — CID 122178680

IUPACmethyl 2-[4-chloro-3-[4-(2,6-dichlorophenyl)-2-hydroxy-6-oxocyclohexen-1-yl]sulfanylphenyl]acetate
SMILESCOC(=O)Cc1ccc(Cl)c(SC2=C(O)CC(c3c(Cl)cccc3Cl)CC2=O)c1
InChIInChI=1S/C21H17Cl3O4S/c1-28-19(27)8-11-5-6-13(22)18(7-11)29-21-16(25)9-12(10-17(21)26)20-14(23)3-2-4-15(20)24/h2-7,12,25H,8-10H2,1H3
InChIKeyMRLDVGFLKVBCJZ-UHFFFAOYSA-N
MW471.79 g/mol
LogP6.37
Rot. Bonds5

About methyl 2-[4-chloro-3-[4-(2,6-dichlorophenyl)-2-hydroxy-6-oxocyclohexen-1-yl]sulfanylphenyl]acetate

methyl 2-[4-chloro-3-[4-(2,6-dichlorophenyl)-2-hydroxy-6-oxocyclohexen-1-yl]sulfanylphenyl]acetate (PubChem CID 122178680) has the molecular formula C21H17Cl3O4S and a molecular weight of 471.79 g/mol. Its IUPAC name is methyl 2-[4-chloro-3-[4-(2,6-dichlorophenyl)-2-hydroxy-6-oxocyclohexen-1-yl]sulfanylphenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-chloro-3-[4-(2,6-dichlorophenyl)-2-hydroxy-6-oxocyclohexen-1-yl]sulfanylphenyl]acetate
PubChem CID122178680
Molecular FormulaC21H17Cl3O4S
Molecular Weight471.79 g/mol
Exact Mass469.99
IUPAC Namemethyl 2-[4-chloro-3-[4-(2,6-dichlorophenyl)-2-hydroxy-6-oxocyclohexen-1-yl]sulfanylphenyl]acetate
SMILESCOC(=O)Cc1ccc(Cl)c(SC2=C(O)CC(c3c(Cl)cccc3Cl)CC2=O)c1
InChIInChI=1S/C21H17Cl3O4S/c1-28-19(27)8-11-5-6-13(22)18(7-11)29-21-16(25)9-12(10-17(21)26)20-14(23)3-2-4-15(20)24/h2-7,12,25H,8-10H2,1H3
InChIKeyMRLDVGFLKVBCJZ-UHFFFAOYSA-N
XLogP6.37
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.79
LogP ≤ 56.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-chloro-3-[4-(2,6-dichlorophenyl)-2-hydroxy-6-oxocyclohexen-1-yl]sulfanylphenyl]acetate?
The IUPAC name of methyl 2-[4-chloro-3-[4-(2,6-dichlorophenyl)-2-hydroxy-6-oxocyclohexen-1-yl]sulfanylphenyl]acetate (CID 122178680) is methyl 2-[4-chloro-3-[4-(2,6-dichlorophenyl)-2-hydroxy-6-oxocyclohexen-1-yl]sulfanylphenyl]acetate.
What is the SMILES notation for methyl 2-[4-chloro-3-[4-(2,6-dichlorophenyl)-2-hydroxy-6-oxocyclohexen-1-yl]sulfanylphenyl]acetate?
The canonical SMILES for methyl 2-[4-chloro-3-[4-(2,6-dichlorophenyl)-2-hydroxy-6-oxocyclohexen-1-yl]sulfanylphenyl]acetate is COC(=O)Cc1ccc(Cl)c(SC2=C(O)CC(c3c(Cl)cccc3Cl)CC2=O)c1.
What is the InChIKey of methyl 2-[4-chloro-3-[4-(2,6-dichlorophenyl)-2-hydroxy-6-oxocyclohexen-1-yl]sulfanylphenyl]acetate?
The InChIKey is MRLDVGFLKVBCJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17Cl3O4S/c1-28-19(27)8-11-5-6-13(22)18(7-11)29-21-16(25)9-12(10-17(21)26)20-14(23)3-2-4-15(20)24/h2-7,12,25H,8-10H2,1H3.
What are the key properties of methyl 2-[4-chloro-3-[4-(2,6-dichlorophenyl)-2-hydroxy-6-oxocyclohexen-1-yl]sulfanylphenyl]acetate?
methyl 2-[4-chloro-3-[4-(2,6-dichlorophenyl)-2-hydroxy-6-oxocyclohexen-1-yl]sulfanylphenyl]acetate has a molecular weight of 471.79 g/mol, XLogP of 6.37, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-chloro-3-[4-(2,6-dichlorophenyl)-2-hydroxy-6-oxocyclohexen-1-yl]sulfanylphenyl]acetate is sourced from PubChem (CID 122178680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).