4-oxo-4-[4-(trifluoromethylsulfanyl)anilino]butanoic acid

C11H10F3NO3S — CID 54867926

IUPAC4-oxo-4-[4-(trifluoromethylsulfanyl)anilino]butanoic acid
SMILESO=C(O)CCC(=O)Nc1ccc(SC(F)(F)F)cc1
InChIInChI=1S/C11H10F3NO3S/c12-11(13,14)19-8-3-1-7(2-4-8)15-9(16)5-6-10(17)18/h1-4H,5-6H2,(H,15,16)(H,17,18)
InChIKeyNCTMBUNWCZEKOB-UHFFFAOYSA-N
MW293.27 g/mol
LogP3.10
Rot. Bonds5

About 4-oxo-4-[4-(trifluoromethylsulfanyl)anilino]butanoic acid

4-oxo-4-[4-(trifluoromethylsulfanyl)anilino]butanoic acid (PubChem CID 54867926) has the molecular formula C11H10F3NO3S and a molecular weight of 293.27 g/mol. Its IUPAC name is 4-oxo-4-[4-(trifluoromethylsulfanyl)anilino]butanoic acid.

Molecular Properties

Compound Name4-oxo-4-[4-(trifluoromethylsulfanyl)anilino]butanoic acid
PubChem CID54867926
Molecular FormulaC11H10F3NO3S
Molecular Weight293.27 g/mol
Exact Mass293.03
IUPAC Name4-oxo-4-[4-(trifluoromethylsulfanyl)anilino]butanoic acid
SMILESO=C(O)CCC(=O)Nc1ccc(SC(F)(F)F)cc1
InChIInChI=1S/C11H10F3NO3S/c12-11(13,14)19-8-3-1-7(2-4-8)15-9(16)5-6-10(17)18/h1-4H,5-6H2,(H,15,16)(H,17,18)
InChIKeyNCTMBUNWCZEKOB-UHFFFAOYSA-N
XLogP3.10
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.27
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-oxo-4-[4-(trifluoromethylsulfanyl)anilino]butanoic acid?
The IUPAC name of 4-oxo-4-[4-(trifluoromethylsulfanyl)anilino]butanoic acid (CID 54867926) is 4-oxo-4-[4-(trifluoromethylsulfanyl)anilino]butanoic acid.
What is the SMILES notation for 4-oxo-4-[4-(trifluoromethylsulfanyl)anilino]butanoic acid?
The canonical SMILES for 4-oxo-4-[4-(trifluoromethylsulfanyl)anilino]butanoic acid is O=C(O)CCC(=O)Nc1ccc(SC(F)(F)F)cc1.
What is the InChIKey of 4-oxo-4-[4-(trifluoromethylsulfanyl)anilino]butanoic acid?
The InChIKey is NCTMBUNWCZEKOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F3NO3S/c12-11(13,14)19-8-3-1-7(2-4-8)15-9(16)5-6-10(17)18/h1-4H,5-6H2,(H,15,16)(H,17,18).
What are the key properties of 4-oxo-4-[4-(trifluoromethylsulfanyl)anilino]butanoic acid?
4-oxo-4-[4-(trifluoromethylsulfanyl)anilino]butanoic acid has a molecular weight of 293.27 g/mol, XLogP of 3.10, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-4-[4-(trifluoromethylsulfanyl)anilino]butanoic acid is sourced from PubChem (CID 54867926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).