5-chloro-2-[5-(2,4-dichlorophenyl)-3-oxocyclohexen-1-yl]sulfanylbenzoic acid

C19H13Cl3O3S — CID 598348

IUPAC5-chloro-2-[5-(2,4-dichlorophenyl)-3-oxocyclohexen-1-yl]sulfanylbenzoic acid
SMILESO=C1C=C(Sc2ccc(Cl)cc2C(=O)O)CC(c2ccc(Cl)cc2Cl)C1
InChIInChI=1S/C19H13Cl3O3S/c20-11-2-4-18(16(7-11)19(24)25)26-14-6-10(5-13(23)9-14)15-3-1-12(21)8-17(15)22/h1-4,7-10H,5-6H2,(H,24,25)
InChIKeyZIMLVQBDTOYUDH-UHFFFAOYSA-N
MW427.74 g/mol
LogP6.47
Rot. Bonds4

About 5-chloro-2-[5-(2,4-dichlorophenyl)-3-oxocyclohexen-1-yl]sulfanylbenzoic acid

5-chloro-2-[5-(2,4-dichlorophenyl)-3-oxocyclohexen-1-yl]sulfanylbenzoic acid (PubChem CID 598348) has the molecular formula C19H13Cl3O3S and a molecular weight of 427.74 g/mol. Its IUPAC name is 5-chloro-2-[5-(2,4-dichlorophenyl)-3-oxocyclohexen-1-yl]sulfanylbenzoic acid.

Molecular Properties

Compound Name5-chloro-2-[5-(2,4-dichlorophenyl)-3-oxocyclohexen-1-yl]sulfanylbenzoic acid
PubChem CID598348
Molecular FormulaC19H13Cl3O3S
Molecular Weight427.74 g/mol
Exact Mass425.97
IUPAC Name5-chloro-2-[5-(2,4-dichlorophenyl)-3-oxocyclohexen-1-yl]sulfanylbenzoic acid
SMILESO=C1C=C(Sc2ccc(Cl)cc2C(=O)O)CC(c2ccc(Cl)cc2Cl)C1
InChIInChI=1S/C19H13Cl3O3S/c20-11-2-4-18(16(7-11)19(24)25)26-14-6-10(5-13(23)9-14)15-3-1-12(21)8-17(15)22/h1-4,7-10H,5-6H2,(H,24,25)
InChIKeyZIMLVQBDTOYUDH-UHFFFAOYSA-N
XLogP6.47
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.74
LogP ≤ 56.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[5-(2,4-dichlorophenyl)-3-oxocyclohexen-1-yl]sulfanylbenzoic acid?
The IUPAC name of 5-chloro-2-[5-(2,4-dichlorophenyl)-3-oxocyclohexen-1-yl]sulfanylbenzoic acid (CID 598348) is 5-chloro-2-[5-(2,4-dichlorophenyl)-3-oxocyclohexen-1-yl]sulfanylbenzoic acid.
What is the SMILES notation for 5-chloro-2-[5-(2,4-dichlorophenyl)-3-oxocyclohexen-1-yl]sulfanylbenzoic acid?
The canonical SMILES for 5-chloro-2-[5-(2,4-dichlorophenyl)-3-oxocyclohexen-1-yl]sulfanylbenzoic acid is O=C1C=C(Sc2ccc(Cl)cc2C(=O)O)CC(c2ccc(Cl)cc2Cl)C1.
What is the InChIKey of 5-chloro-2-[5-(2,4-dichlorophenyl)-3-oxocyclohexen-1-yl]sulfanylbenzoic acid?
The InChIKey is ZIMLVQBDTOYUDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13Cl3O3S/c20-11-2-4-18(16(7-11)19(24)25)26-14-6-10(5-13(23)9-14)15-3-1-12(21)8-17(15)22/h1-4,7-10H,5-6H2,(H,24,25).
What are the key properties of 5-chloro-2-[5-(2,4-dichlorophenyl)-3-oxocyclohexen-1-yl]sulfanylbenzoic acid?
5-chloro-2-[5-(2,4-dichlorophenyl)-3-oxocyclohexen-1-yl]sulfanylbenzoic acid has a molecular weight of 427.74 g/mol, XLogP of 6.47, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[5-(2,4-dichlorophenyl)-3-oxocyclohexen-1-yl]sulfanylbenzoic acid is sourced from PubChem (CID 598348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).