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

C20H15Cl3O4S — CID 122178676

IUPAC2-[4-chloro-3-[4-(2,6-dichlorophenyl)-2-hydroxy-6-oxocyclohexen-1-yl]sulfanylphenyl]acetic acid
SMILESO=C(O)Cc1ccc(Cl)c(SC2=C(O)CC(c3c(Cl)cccc3Cl)CC2=O)c1
InChIInChI=1S/C20H15Cl3O4S/c21-12-5-4-10(7-18(26)27)6-17(12)28-20-15(24)8-11(9-16(20)25)19-13(22)2-1-3-14(19)23/h1-6,11,24H,7-9H2,(H,26,27)
InChIKeyGLICEFKSRXBJDE-UHFFFAOYSA-N
MW457.76 g/mol
LogP6.28
Rot. Bonds5

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

2-[4-chloro-3-[4-(2,6-dichlorophenyl)-2-hydroxy-6-oxocyclohexen-1-yl]sulfanylphenyl]acetic acid (PubChem CID 122178676) has the molecular formula C20H15Cl3O4S and a molecular weight of 457.76 g/mol. Its IUPAC name is 2-[4-chloro-3-[4-(2,6-dichlorophenyl)-2-hydroxy-6-oxocyclohexen-1-yl]sulfanylphenyl]acetic acid.

Molecular Properties

Compound Name2-[4-chloro-3-[4-(2,6-dichlorophenyl)-2-hydroxy-6-oxocyclohexen-1-yl]sulfanylphenyl]acetic acid
PubChem CID122178676
Molecular FormulaC20H15Cl3O4S
Molecular Weight457.76 g/mol
Exact Mass455.98
IUPAC Name2-[4-chloro-3-[4-(2,6-dichlorophenyl)-2-hydroxy-6-oxocyclohexen-1-yl]sulfanylphenyl]acetic acid
SMILESO=C(O)Cc1ccc(Cl)c(SC2=C(O)CC(c3c(Cl)cccc3Cl)CC2=O)c1
InChIInChI=1S/C20H15Cl3O4S/c21-12-5-4-10(7-18(26)27)6-17(12)28-20-15(24)8-11(9-16(20)25)19-13(22)2-1-3-14(19)23/h1-6,11,24H,7-9H2,(H,26,27)
InChIKeyGLICEFKSRXBJDE-UHFFFAOYSA-N
XLogP6.28
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.76
LogP ≤ 56.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-3-[4-(2,6-dichlorophenyl)-2-hydroxy-6-oxocyclohexen-1-yl]sulfanylphenyl]acetic acid?
The IUPAC name of 2-[4-chloro-3-[4-(2,6-dichlorophenyl)-2-hydroxy-6-oxocyclohexen-1-yl]sulfanylphenyl]acetic acid (CID 122178676) is 2-[4-chloro-3-[4-(2,6-dichlorophenyl)-2-hydroxy-6-oxocyclohexen-1-yl]sulfanylphenyl]acetic acid.
What is the SMILES notation for 2-[4-chloro-3-[4-(2,6-dichlorophenyl)-2-hydroxy-6-oxocyclohexen-1-yl]sulfanylphenyl]acetic acid?
The canonical SMILES for 2-[4-chloro-3-[4-(2,6-dichlorophenyl)-2-hydroxy-6-oxocyclohexen-1-yl]sulfanylphenyl]acetic acid is O=C(O)Cc1ccc(Cl)c(SC2=C(O)CC(c3c(Cl)cccc3Cl)CC2=O)c1.
What is the InChIKey of 2-[4-chloro-3-[4-(2,6-dichlorophenyl)-2-hydroxy-6-oxocyclohexen-1-yl]sulfanylphenyl]acetic acid?
The InChIKey is GLICEFKSRXBJDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15Cl3O4S/c21-12-5-4-10(7-18(26)27)6-17(12)28-20-15(24)8-11(9-16(20)25)19-13(22)2-1-3-14(19)23/h1-6,11,24H,7-9H2,(H,26,27).
What are the key properties of 2-[4-chloro-3-[4-(2,6-dichlorophenyl)-2-hydroxy-6-oxocyclohexen-1-yl]sulfanylphenyl]acetic acid?
2-[4-chloro-3-[4-(2,6-dichlorophenyl)-2-hydroxy-6-oxocyclohexen-1-yl]sulfanylphenyl]acetic acid has a molecular weight of 457.76 g/mol, XLogP of 6.28, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-3-[4-(2,6-dichlorophenyl)-2-hydroxy-6-oxocyclohexen-1-yl]sulfanylphenyl]acetic acid is sourced from PubChem (CID 122178676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).