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

C28H23Cl3O4S — CID 139033566

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

1-phenylethyl 2-[4-chloro-3-[4-(2,6-dichlorophenyl)-2-hydroxy-6-oxocyclohexen-1-yl]sulfanylphenyl]acetate (PubChem CID 139033566) has the molecular formula C28H23Cl3O4S and a molecular weight of 561.91 g/mol. Its IUPAC name is 1-phenylethyl 2-[4-chloro-3-[4-(2,6-dichlorophenyl)-2-hydroxy-6-oxocyclohexen-1-yl]sulfanylphenyl]acetate.

Molecular Properties

• Compound Name: 1-phenylethyl 2-[4-chloro-3-[4-(2,6-dichlorophenyl)-2-hydroxy-6-oxocyclohexen-1-yl]sulfanylphenyl]acetate
• PubChem CID: 139033566
• Molecular Formula: C28H23Cl3O4S
• Molecular Weight: 561.91 g/mol
• Exact Mass: 560.04
• IUPAC Name: 1-phenylethyl 2-[4-chloro-3-[4-(2,6-dichlorophenyl)-2-hydroxy-6-oxocyclohexen-1-yl]sulfanylphenyl]acetate
• SMILES: CC(OC(=O)Cc1ccc(Cl)c(SC2=C(O)CC(c3c(Cl)cccc3Cl)CC2=O)c1)c1ccccc1
• InChI: InChI=1S/C28H23Cl3O4S/c1-16(18-6-3-2-4-7-18)35-26(34)13-17-10-11-20(29)25(12-17)36-28-23(32)14-19(15-24(28)33)27-21(30)8-5-9-22(27)31/h2-12,16,19,32H,13-15H2,1H3
• InChIKey: SGKXXAIIXVXKBG-UHFFFAOYSA-N
• XLogP: 8.50
• TPSA: 63.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.91
LogP ≤ 5	8.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-phenylethyl 2-[4-chloro-3-[4-(2,6-dichlorophenyl)-2-hydroxy-6-oxocyclohexen-1-yl]sulfanylphenyl]acetate?

The IUPAC name of 1-phenylethyl 2-[4-chloro-3-[4-(2,6-dichlorophenyl)-2-hydroxy-6-oxocyclohexen-1-yl]sulfanylphenyl]acetate (CID 139033566) is 1-phenylethyl 2-[4-chloro-3-[4-(2,6-dichlorophenyl)-2-hydroxy-6-oxocyclohexen-1-yl]sulfanylphenyl]acetate.

What is the SMILES notation for 1-phenylethyl 2-[4-chloro-3-[4-(2,6-dichlorophenyl)-2-hydroxy-6-oxocyclohexen-1-yl]sulfanylphenyl]acetate?

The canonical SMILES for 1-phenylethyl 2-[4-chloro-3-[4-(2,6-dichlorophenyl)-2-hydroxy-6-oxocyclohexen-1-yl]sulfanylphenyl]acetate is CC(OC(=O)Cc1ccc(Cl)c(SC2=C(O)CC(c3c(Cl)cccc3Cl)CC2=O)c1)c1ccccc1.

What is the InChIKey of 1-phenylethyl 2-[4-chloro-3-[4-(2,6-dichlorophenyl)-2-hydroxy-6-oxocyclohexen-1-yl]sulfanylphenyl]acetate?

The InChIKey is SGKXXAIIXVXKBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23Cl3O4S/c1-16(18-6-3-2-4-7-18)35-26(34)13-17-10-11-20(29)25(12-17)36-28-23(32)14-19(15-24(28)33)27-21(30)8-5-9-22(27)31/h2-12,16,19,32H,13-15H2,1H3.

What are the key properties of 1-phenylethyl 2-[4-chloro-3-[4-(2,6-dichlorophenyl)-2-hydroxy-6-oxocyclohexen-1-yl]sulfanylphenyl]acetate?

1-phenylethyl 2-[4-chloro-3-[4-(2,6-dichlorophenyl)-2-hydroxy-6-oxocyclohexen-1-yl]sulfanylphenyl]acetate has a molecular weight of 561.91 g/mol, XLogP of 8.50, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-phenylethyl 2-[4-chloro-3-[4-(2,6-dichlorophenyl)-2-hydroxy-6-oxocyclohexen-1-yl]sulfanylphenyl]acetate is sourced from PubChem (CID 139033566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).