2-(4-ethylsulfanyl-2-fluoroanilino)-3,4-difluorobenzoic acid

C15H12F3NO2S — CID 22025691

IUPAC2-(4-ethylsulfanyl-2-fluoroanilino)-3,4-difluorobenzoic acid
SMILESCCSc1ccc(Nc2c(C(=O)O)ccc(F)c2F)c(F)c1
InChIInChI=1S/C15H12F3NO2S/c1-2-22-8-3-6-12(11(17)7-8)19-14-9(15(20)21)4-5-10(16)13(14)18/h3-7,19H,2H2,1H3,(H,20,21)
InChIKeyCNYSZULLIDZUMH-UHFFFAOYSA-N
MW327.33 g/mol
LogP4.66
Rot. Bonds5

About 2-(4-ethylsulfanyl-2-fluoroanilino)-3,4-difluorobenzoic acid

2-(4-ethylsulfanyl-2-fluoroanilino)-3,4-difluorobenzoic acid (PubChem CID 22025691) has the molecular formula C15H12F3NO2S and a molecular weight of 327.33 g/mol. Its IUPAC name is 2-(4-ethylsulfanyl-2-fluoroanilino)-3,4-difluorobenzoic acid.

Molecular Properties

Compound Name2-(4-ethylsulfanyl-2-fluoroanilino)-3,4-difluorobenzoic acid
PubChem CID22025691
Molecular FormulaC15H12F3NO2S
Molecular Weight327.33 g/mol
Exact Mass327.05
IUPAC Name2-(4-ethylsulfanyl-2-fluoroanilino)-3,4-difluorobenzoic acid
SMILESCCSc1ccc(Nc2c(C(=O)O)ccc(F)c2F)c(F)c1
InChIInChI=1S/C15H12F3NO2S/c1-2-22-8-3-6-12(11(17)7-8)19-14-9(15(20)21)4-5-10(16)13(14)18/h3-7,19H,2H2,1H3,(H,20,21)
InChIKeyCNYSZULLIDZUMH-UHFFFAOYSA-N
XLogP4.66
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.33
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2-chloro-4-methylanilino)-3,4-difluorobenzoic acid
CID 142266274
3,4-difluoro-2-(2-fluoro-4-methylanilino)benzoyl fluoride;ethane
CID 171642357
5-ethylsulfanyl-2-methoxycarbonylbenzoic acid
CID 91876166
3,4-difluoro-2-(2-fluoro-4-propylanilino)benzamide
CID 163632738
3,4-difluoro-2-(2-fluoro-4-methylanilino)-N-hydroxybenzamide
CID 143223156
3,4-difluoro-2-(2-fluoro-4-methylanilino)-N-methylbenzamide
CID 143223174
3,4-difluoro-2-(2-fluoro-4-iodoanilino)-N-methylbenzamide
CID 122438576
ethane;3,4,5-trifluoro-2-(2-fluoro-4-methylanilino)benzoic acid
CID 142108942
3,4-difluoro-2-(2-fluoro-4-methylanilino)-N-methoxybenzamide;ethane
CID 164602895
2-[(5-chloro-4,6-dimethyl-3-pyridinyl)amino]-3,4-difluorobenzoic acid
CID 71104165
3,4-difluoro-2-(2-fluoro-4-propylanilino)-N-(2-hydroxyethoxy)benzamide
CID 10126260
2-ethoxycarbonyl-4-ethylsulfanylbenzoic acid
CID 91876309

Frequently Asked Questions

What is the IUPAC name of 2-(4-ethylsulfanyl-2-fluoroanilino)-3,4-difluorobenzoic acid?
The IUPAC name of 2-(4-ethylsulfanyl-2-fluoroanilino)-3,4-difluorobenzoic acid (CID 22025691) is 2-(4-ethylsulfanyl-2-fluoroanilino)-3,4-difluorobenzoic acid.
What is the SMILES notation for 2-(4-ethylsulfanyl-2-fluoroanilino)-3,4-difluorobenzoic acid?
The canonical SMILES for 2-(4-ethylsulfanyl-2-fluoroanilino)-3,4-difluorobenzoic acid is CCSc1ccc(Nc2c(C(=O)O)ccc(F)c2F)c(F)c1.
What is the InChIKey of 2-(4-ethylsulfanyl-2-fluoroanilino)-3,4-difluorobenzoic acid?
The InChIKey is CNYSZULLIDZUMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F3NO2S/c1-2-22-8-3-6-12(11(17)7-8)19-14-9(15(20)21)4-5-10(16)13(14)18/h3-7,19H,2H2,1H3,(H,20,21).
What are the key properties of 2-(4-ethylsulfanyl-2-fluoroanilino)-3,4-difluorobenzoic acid?
2-(4-ethylsulfanyl-2-fluoroanilino)-3,4-difluorobenzoic acid has a molecular weight of 327.33 g/mol, XLogP of 4.66, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethylsulfanyl-2-fluoroanilino)-3,4-difluorobenzoic acid is sourced from PubChem (CID 22025691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).