4-[4-(difluoromethylsulfanyl)anilino]-4-oxobutanoic acid

C11H11F2NO3S — CID 54940959

IUPAC4-[4-(difluoromethylsulfanyl)anilino]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)Nc1ccc(SC(F)F)cc1
InChIInChI=1S/C11H11F2NO3S/c12-11(13)18-8-3-1-7(2-4-8)14-9(15)5-6-10(16)17/h1-4,11H,5-6H2,(H,14,15)(H,16,17)
InChIKeyCUKXISWPIBHVLH-UHFFFAOYSA-N
MW275.28 g/mol
LogP2.80
Rot. Bonds6

About 4-[4-(difluoromethylsulfanyl)anilino]-4-oxobutanoic acid

4-[4-(difluoromethylsulfanyl)anilino]-4-oxobutanoic acid (PubChem CID 54940959) has the molecular formula C11H11F2NO3S and a molecular weight of 275.28 g/mol. Its IUPAC name is 4-[4-(difluoromethylsulfanyl)anilino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[4-(difluoromethylsulfanyl)anilino]-4-oxobutanoic acid
PubChem CID54940959
Molecular FormulaC11H11F2NO3S
Molecular Weight275.28 g/mol
Exact Mass275.04
IUPAC Name4-[4-(difluoromethylsulfanyl)anilino]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)Nc1ccc(SC(F)F)cc1
InChIInChI=1S/C11H11F2NO3S/c12-11(13)18-8-3-1-7(2-4-8)14-9(15)5-6-10(16)17/h1-4,11H,5-6H2,(H,14,15)(H,16,17)
InChIKeyCUKXISWPIBHVLH-UHFFFAOYSA-N
XLogP2.80
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.28
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(difluoromethylsulfanyl)anilino]-4-oxobutanoic acid?
The IUPAC name of 4-[4-(difluoromethylsulfanyl)anilino]-4-oxobutanoic acid (CID 54940959) is 4-[4-(difluoromethylsulfanyl)anilino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[4-(difluoromethylsulfanyl)anilino]-4-oxobutanoic acid?
The canonical SMILES for 4-[4-(difluoromethylsulfanyl)anilino]-4-oxobutanoic acid is O=C(O)CCC(=O)Nc1ccc(SC(F)F)cc1.
What is the InChIKey of 4-[4-(difluoromethylsulfanyl)anilino]-4-oxobutanoic acid?
The InChIKey is CUKXISWPIBHVLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F2NO3S/c12-11(13)18-8-3-1-7(2-4-8)14-9(15)5-6-10(16)17/h1-4,11H,5-6H2,(H,14,15)(H,16,17).
What are the key properties of 4-[4-(difluoromethylsulfanyl)anilino]-4-oxobutanoic acid?
4-[4-(difluoromethylsulfanyl)anilino]-4-oxobutanoic acid has a molecular weight of 275.28 g/mol, XLogP of 2.80, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(difluoromethylsulfanyl)anilino]-4-oxobutanoic acid is sourced from PubChem (CID 54940959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).