5-(2,4-difluorophenyl)-2-[2-(pyridine-3-carbonylsulfanyl)ethylsulfanyl]benzoic acid

C21H15F2NO3S2 — CID 44621846

IUPAC5-(2,4-difluorophenyl)-2-[2-(pyridine-3-carbonylsulfanyl)ethylsulfanyl]benzoic acid
SMILESO=C(SCCSc1ccc(-c2ccc(F)cc2F)cc1C(=O)O)c1cccnc1
InChIInChI=1S/C21H15F2NO3S2/c22-15-4-5-16(18(23)11-15)13-3-6-19(17(10-13)20(25)26)28-8-9-29-21(27)14-2-1-7-24-12-14/h1-7,10-12H,8-9H2,(H,25,26)
InChIKeyOJOREBOTSBSFRS-UHFFFAOYSA-N
MW431.49 g/mol
LogP5.39
Rot. Bonds7

About 5-(2,4-difluorophenyl)-2-[2-(pyridine-3-carbonylsulfanyl)ethylsulfanyl]benzoic acid

5-(2,4-difluorophenyl)-2-[2-(pyridine-3-carbonylsulfanyl)ethylsulfanyl]benzoic acid (PubChem CID 44621846) has the molecular formula C21H15F2NO3S2 and a molecular weight of 431.49 g/mol. Its IUPAC name is 5-(2,4-difluorophenyl)-2-[2-(pyridine-3-carbonylsulfanyl)ethylsulfanyl]benzoic acid.

Molecular Properties

Compound Name5-(2,4-difluorophenyl)-2-[2-(pyridine-3-carbonylsulfanyl)ethylsulfanyl]benzoic acid
PubChem CID44621846
Molecular FormulaC21H15F2NO3S2
Molecular Weight431.49 g/mol
Exact Mass431.05
IUPAC Name5-(2,4-difluorophenyl)-2-[2-(pyridine-3-carbonylsulfanyl)ethylsulfanyl]benzoic acid
SMILESO=C(SCCSc1ccc(-c2ccc(F)cc2F)cc1C(=O)O)c1cccnc1
InChIInChI=1S/C21H15F2NO3S2/c22-15-4-5-16(18(23)11-15)13-3-6-19(17(10-13)20(25)26)28-8-9-29-21(27)14-2-1-7-24-12-14/h1-7,10-12H,8-9H2,(H,25,26)
InChIKeyOJOREBOTSBSFRS-UHFFFAOYSA-N
XLogP5.39
TPSA67.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.49
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(2,4-difluorophenyl)-2-[2-(pyridine-3-carbonylsulfanyl)ethylsulfanyl]benzoic acid?
The IUPAC name of 5-(2,4-difluorophenyl)-2-[2-(pyridine-3-carbonylsulfanyl)ethylsulfanyl]benzoic acid (CID 44621846) is 5-(2,4-difluorophenyl)-2-[2-(pyridine-3-carbonylsulfanyl)ethylsulfanyl]benzoic acid.
What is the SMILES notation for 5-(2,4-difluorophenyl)-2-[2-(pyridine-3-carbonylsulfanyl)ethylsulfanyl]benzoic acid?
The canonical SMILES for 5-(2,4-difluorophenyl)-2-[2-(pyridine-3-carbonylsulfanyl)ethylsulfanyl]benzoic acid is O=C(SCCSc1ccc(-c2ccc(F)cc2F)cc1C(=O)O)c1cccnc1.
What is the InChIKey of 5-(2,4-difluorophenyl)-2-[2-(pyridine-3-carbonylsulfanyl)ethylsulfanyl]benzoic acid?
The InChIKey is OJOREBOTSBSFRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F2NO3S2/c22-15-4-5-16(18(23)11-15)13-3-6-19(17(10-13)20(25)26)28-8-9-29-21(27)14-2-1-7-24-12-14/h1-7,10-12H,8-9H2,(H,25,26).
What are the key properties of 5-(2,4-difluorophenyl)-2-[2-(pyridine-3-carbonylsulfanyl)ethylsulfanyl]benzoic acid?
5-(2,4-difluorophenyl)-2-[2-(pyridine-3-carbonylsulfanyl)ethylsulfanyl]benzoic acid has a molecular weight of 431.49 g/mol, XLogP of 5.39, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,4-difluorophenyl)-2-[2-(pyridine-3-carbonylsulfanyl)ethylsulfanyl]benzoic acid is sourced from PubChem (CID 44621846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).