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

C11H11F2NO5S — CID 60699501

IUPAC4-[4-(difluoromethylsulfonyl)anilino]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)Nc1ccc(S(=O)(=O)C(F)F)cc1
InChIInChI=1S/C11H11F2NO5S/c12-11(13)20(18,19)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)
InChIKeyRZMLCKWMYIGSBJ-UHFFFAOYSA-N
MW307.27 g/mol
LogP1.49
Rot. Bonds6

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

4-[4-(difluoromethylsulfonyl)anilino]-4-oxobutanoic acid (PubChem CID 60699501) has the molecular formula C11H11F2NO5S and a molecular weight of 307.27 g/mol. Its IUPAC name is 4-[4-(difluoromethylsulfonyl)anilino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[4-(difluoromethylsulfonyl)anilino]-4-oxobutanoic acid
PubChem CID60699501
Molecular FormulaC11H11F2NO5S
Molecular Weight307.27 g/mol
Exact Mass307.03
IUPAC Name4-[4-(difluoromethylsulfonyl)anilino]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)Nc1ccc(S(=O)(=O)C(F)F)cc1
InChIInChI=1S/C11H11F2NO5S/c12-11(13)20(18,19)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)
InChIKeyRZMLCKWMYIGSBJ-UHFFFAOYSA-N
XLogP1.49
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.27
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(difluoromethylsulfonyl)anilino]-4-oxobutanoic acid?
The IUPAC name of 4-[4-(difluoromethylsulfonyl)anilino]-4-oxobutanoic acid (CID 60699501) is 4-[4-(difluoromethylsulfonyl)anilino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[4-(difluoromethylsulfonyl)anilino]-4-oxobutanoic acid?
The canonical SMILES for 4-[4-(difluoromethylsulfonyl)anilino]-4-oxobutanoic acid is O=C(O)CCC(=O)Nc1ccc(S(=O)(=O)C(F)F)cc1.
What is the InChIKey of 4-[4-(difluoromethylsulfonyl)anilino]-4-oxobutanoic acid?
The InChIKey is RZMLCKWMYIGSBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F2NO5S/c12-11(13)20(18,19)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-(difluoromethylsulfonyl)anilino]-4-oxobutanoic acid?
4-[4-(difluoromethylsulfonyl)anilino]-4-oxobutanoic acid has a molecular weight of 307.27 g/mol, XLogP of 1.49, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(difluoromethylsulfonyl)anilino]-4-oxobutanoic acid is sourced from PubChem (CID 60699501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).