5-chloro-4-(3,4-dichlorophenyl)sulfanyl-2-fluorobenzoic acid

C13H6Cl3FO2S — CID 58046335

IUPAC5-chloro-4-(3,4-dichlorophenyl)sulfanyl-2-fluorobenzoic acid
SMILESO=C(O)c1cc(Cl)c(Sc2ccc(Cl)c(Cl)c2)cc1F
InChIInChI=1S/C13H6Cl3FO2S/c14-8-2-1-6(3-9(8)15)20-12-5-11(17)7(13(18)19)4-10(12)16/h1-5H,(H,18,19)
InChIKeyUYJBSEZWTYSQTH-UHFFFAOYSA-N
MW351.61 g/mol
LogP5.64
Rot. Bonds3

About 5-chloro-4-(3,4-dichlorophenyl)sulfanyl-2-fluorobenzoic acid

5-chloro-4-(3,4-dichlorophenyl)sulfanyl-2-fluorobenzoic acid (PubChem CID 58046335) has the molecular formula C13H6Cl3FO2S and a molecular weight of 351.61 g/mol. Its IUPAC name is 5-chloro-4-(3,4-dichlorophenyl)sulfanyl-2-fluorobenzoic acid.

Molecular Properties

Compound Name5-chloro-4-(3,4-dichlorophenyl)sulfanyl-2-fluorobenzoic acid
PubChem CID58046335
Molecular FormulaC13H6Cl3FO2S
Molecular Weight351.61 g/mol
Exact Mass349.91
IUPAC Name5-chloro-4-(3,4-dichlorophenyl)sulfanyl-2-fluorobenzoic acid
SMILESO=C(O)c1cc(Cl)c(Sc2ccc(Cl)c(Cl)c2)cc1F
InChIInChI=1S/C13H6Cl3FO2S/c14-8-2-1-6(3-9(8)15)20-12-5-11(17)7(13(18)19)4-10(12)16/h1-5H,(H,18,19)
InChIKeyUYJBSEZWTYSQTH-UHFFFAOYSA-N
XLogP5.64
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.61
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-(3,4-dichlorophenyl)sulfanyl-2-fluorobenzoic acid?
The IUPAC name of 5-chloro-4-(3,4-dichlorophenyl)sulfanyl-2-fluorobenzoic acid (CID 58046335) is 5-chloro-4-(3,4-dichlorophenyl)sulfanyl-2-fluorobenzoic acid.
What is the SMILES notation for 5-chloro-4-(3,4-dichlorophenyl)sulfanyl-2-fluorobenzoic acid?
The canonical SMILES for 5-chloro-4-(3,4-dichlorophenyl)sulfanyl-2-fluorobenzoic acid is O=C(O)c1cc(Cl)c(Sc2ccc(Cl)c(Cl)c2)cc1F.
What is the InChIKey of 5-chloro-4-(3,4-dichlorophenyl)sulfanyl-2-fluorobenzoic acid?
The InChIKey is UYJBSEZWTYSQTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H6Cl3FO2S/c14-8-2-1-6(3-9(8)15)20-12-5-11(17)7(13(18)19)4-10(12)16/h1-5H,(H,18,19).
What are the key properties of 5-chloro-4-(3,4-dichlorophenyl)sulfanyl-2-fluorobenzoic acid?
5-chloro-4-(3,4-dichlorophenyl)sulfanyl-2-fluorobenzoic acid has a molecular weight of 351.61 g/mol, XLogP of 5.64, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-(3,4-dichlorophenyl)sulfanyl-2-fluorobenzoic acid is sourced from PubChem (CID 58046335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).