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

C28H23Cl3O4S — CID 126843267

IUPAC[(1S)-1-phenylethyl] 2-[4-chloro-3-[(4S)-4-(2,6-dichlorophenyl)-2-hydroxy-6-oxocyclohexen-1-yl]sulfanylphenyl]acetate
SMILESC[C@H](OC(=O)Cc1ccc(Cl)c(SC2=C(O)C[C@H](c3c(Cl)cccc3Cl)CC2=O)c1)c1ccccc1
InChIInChI=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/t16-,19-/m0/s1
InChIKeySGKXXAIIXVXKBG-LPHOPBHVSA-N
MW561.91 g/mol
LogP8.50
Rot. Bonds7

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

[(1S)-1-phenylethyl] 2-[4-chloro-3-[(4S)-4-(2,6-dichlorophenyl)-2-hydroxy-6-oxocyclohexen-1-yl]sulfanylphenyl]acetate (PubChem CID 126843267) has the molecular formula C28H23Cl3O4S and a molecular weight of 561.91 g/mol. Its IUPAC name is [(1S)-1-phenylethyl] 2-[4-chloro-3-[(4S)-4-(2,6-dichlorophenyl)-2-hydroxy-6-oxocyclohexen-1-yl]sulfanylphenyl]acetate.

Molecular Properties

Compound Name[(1S)-1-phenylethyl] 2-[4-chloro-3-[(4S)-4-(2,6-dichlorophenyl)-2-hydroxy-6-oxocyclohexen-1-yl]sulfanylphenyl]acetate
PubChem CID126843267
Molecular FormulaC28H23Cl3O4S
Molecular Weight561.91 g/mol
Exact Mass560.04
IUPAC Name[(1S)-1-phenylethyl] 2-[4-chloro-3-[(4S)-4-(2,6-dichlorophenyl)-2-hydroxy-6-oxocyclohexen-1-yl]sulfanylphenyl]acetate
SMILESC[C@H](OC(=O)Cc1ccc(Cl)c(SC2=C(O)C[C@H](c3c(Cl)cccc3Cl)CC2=O)c1)c1ccccc1
InChIInChI=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/t16-,19-/m0/s1
InChIKeySGKXXAIIXVXKBG-LPHOPBHVSA-N
XLogP8.50
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.91
LogP ≤ 58.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(1R)-1-phenylethyl] 2-[4-chloro-3-[4-(2,6-dichlorophenyl)-2-hydroxy-6-oxocyclohexen-1-yl]sulfanylphenyl]acetate
CID 91664338
(5S)-2-(2-chlorophenyl)sulfanyl-5-(2,6-dichlorophenyl)-3-hydroxycyclohex-2-en-1-one
CID 75815443
2-(2,5-dichlorophenyl)sulfanyl-3-hydroxy-5-phenylcyclohex-2-en-1-one
CID 118708915
5-(3-chlorophenyl)-2-(2-chlorophenyl)sulfanyl-3-hydroxycyclohex-2-en-1-one
CID 118708924
[(1S)-1-phenylethyl] 2-phenylacetate
CID 70824875
2-(2-chlorophenyl)sulfanyl-5-(2,6-dichloro-3-pyrimidin-5-ylphenyl)-3-hydroxycyclohex-2-en-1-one
CID 122178671
bis[[2-(4-chloro-3-phenylsulfanylphenyl)acetyl]oxy]alumanylium
CID 21416872
2-(2-chloro-4-fluorophenyl)sulfanyl-3-hydroxy-5-phenylcyclohex-2-en-1-one
CID 118708918
[(1R)-1-phenylethyl] 2-chloroacetate
CID 14113253
3-hydroxy-2-[(3-methylphenyl)methylsulfanyl]-5-phenylcyclohex-2-en-1-one
CID 118708949
[(1S)-1-phenylethyl] 3-phenylpropanoate
CID 102211488
1-phenylethyl 2-[4-(2-methylbutan-2-yl)phenyl]acetate
CID 59776169

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-phenylethyl] 2-[4-chloro-3-[(4S)-4-(2,6-dichlorophenyl)-2-hydroxy-6-oxocyclohexen-1-yl]sulfanylphenyl]acetate?
The IUPAC name of [(1S)-1-phenylethyl] 2-[4-chloro-3-[(4S)-4-(2,6-dichlorophenyl)-2-hydroxy-6-oxocyclohexen-1-yl]sulfanylphenyl]acetate (CID 126843267) is [(1S)-1-phenylethyl] 2-[4-chloro-3-[(4S)-4-(2,6-dichlorophenyl)-2-hydroxy-6-oxocyclohexen-1-yl]sulfanylphenyl]acetate.
What is the SMILES notation for [(1S)-1-phenylethyl] 2-[4-chloro-3-[(4S)-4-(2,6-dichlorophenyl)-2-hydroxy-6-oxocyclohexen-1-yl]sulfanylphenyl]acetate?
The canonical SMILES for [(1S)-1-phenylethyl] 2-[4-chloro-3-[(4S)-4-(2,6-dichlorophenyl)-2-hydroxy-6-oxocyclohexen-1-yl]sulfanylphenyl]acetate is C[C@H](OC(=O)Cc1ccc(Cl)c(SC2=C(O)C[C@H](c3c(Cl)cccc3Cl)CC2=O)c1)c1ccccc1.
What is the InChIKey of [(1S)-1-phenylethyl] 2-[4-chloro-3-[(4S)-4-(2,6-dichlorophenyl)-2-hydroxy-6-oxocyclohexen-1-yl]sulfanylphenyl]acetate?
The InChIKey is SGKXXAIIXVXKBG-LPHOPBHVSA-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/t16-,19-/m0/s1.
What are the key properties of [(1S)-1-phenylethyl] 2-[4-chloro-3-[(4S)-4-(2,6-dichlorophenyl)-2-hydroxy-6-oxocyclohexen-1-yl]sulfanylphenyl]acetate?
[(1S)-1-phenylethyl] 2-[4-chloro-3-[(4S)-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 [(1S)-1-phenylethyl] 2-[4-chloro-3-[(4S)-4-(2,6-dichlorophenyl)-2-hydroxy-6-oxocyclohexen-1-yl]sulfanylphenyl]acetate is sourced from PubChem (CID 126843267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).