4-[4-(trifluoromethylsulfonyl)anilino]butanoic acid

C11H12F3NO4S — CID 43427629

IUPAC4-[4-(trifluoromethylsulfonyl)anilino]butanoic acid
SMILESO=C(O)CCCNc1ccc(S(=O)(=O)C(F)(F)F)cc1
InChIInChI=1S/C11H12F3NO4S/c12-11(13,14)20(18,19)9-5-3-8(4-6-9)15-7-1-2-10(16)17/h3-6,15H,1-2,7H2,(H,16,17)
InChIKeyRWVBEVQCJCGLDT-UHFFFAOYSA-N
MW311.28 g/mol
LogP2.26
Rot. Bonds6

About 4-[4-(trifluoromethylsulfonyl)anilino]butanoic acid

4-[4-(trifluoromethylsulfonyl)anilino]butanoic acid (PubChem CID 43427629) has the molecular formula C11H12F3NO4S and a molecular weight of 311.28 g/mol. Its IUPAC name is 4-[4-(trifluoromethylsulfonyl)anilino]butanoic acid.

Molecular Properties

Compound Name4-[4-(trifluoromethylsulfonyl)anilino]butanoic acid
PubChem CID43427629
Molecular FormulaC11H12F3NO4S
Molecular Weight311.28 g/mol
Exact Mass311.04
IUPAC Name4-[4-(trifluoromethylsulfonyl)anilino]butanoic acid
SMILESO=C(O)CCCNc1ccc(S(=O)(=O)C(F)(F)F)cc1
InChIInChI=1S/C11H12F3NO4S/c12-11(13,14)20(18,19)9-5-3-8(4-6-9)15-7-1-2-10(16)17/h3-6,15H,1-2,7H2,(H,16,17)
InChIKeyRWVBEVQCJCGLDT-UHFFFAOYSA-N
XLogP2.26
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.28
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(trifluoromethylsulfonyl)anilino]butanoic acid?
The IUPAC name of 4-[4-(trifluoromethylsulfonyl)anilino]butanoic acid (CID 43427629) is 4-[4-(trifluoromethylsulfonyl)anilino]butanoic acid.
What is the SMILES notation for 4-[4-(trifluoromethylsulfonyl)anilino]butanoic acid?
The canonical SMILES for 4-[4-(trifluoromethylsulfonyl)anilino]butanoic acid is O=C(O)CCCNc1ccc(S(=O)(=O)C(F)(F)F)cc1.
What is the InChIKey of 4-[4-(trifluoromethylsulfonyl)anilino]butanoic acid?
The InChIKey is RWVBEVQCJCGLDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F3NO4S/c12-11(13,14)20(18,19)9-5-3-8(4-6-9)15-7-1-2-10(16)17/h3-6,15H,1-2,7H2,(H,16,17).
What are the key properties of 4-[4-(trifluoromethylsulfonyl)anilino]butanoic acid?
4-[4-(trifluoromethylsulfonyl)anilino]butanoic acid has a molecular weight of 311.28 g/mol, XLogP of 2.26, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(trifluoromethylsulfonyl)anilino]butanoic acid is sourced from PubChem (CID 43427629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).