2-[4-(trifluoromethylsulfonyl)anilino]acetic acid

C9H8F3NO4S — CID 21238934

IUPAC2-[4-(trifluoromethylsulfonyl)anilino]acetic acid
SMILESO=C(O)CNc1ccc(S(=O)(=O)C(F)(F)F)cc1
InChIInChI=1S/C9H8F3NO4S/c10-9(11,12)18(16,17)7-3-1-6(2-4-7)13-5-8(14)15/h1-4,13H,5H2,(H,14,15)
InChIKeyHQGMFDSNXSFKBA-UHFFFAOYSA-N
MW283.23 g/mol
LogP1.48
Rot. Bonds4

About 2-[4-(trifluoromethylsulfonyl)anilino]acetic acid

2-[4-(trifluoromethylsulfonyl)anilino]acetic acid (PubChem CID 21238934) has the molecular formula C9H8F3NO4S and a molecular weight of 283.23 g/mol. Its IUPAC name is 2-[4-(trifluoromethylsulfonyl)anilino]acetic acid.

Molecular Properties

Compound Name2-[4-(trifluoromethylsulfonyl)anilino]acetic acid
PubChem CID21238934
Molecular FormulaC9H8F3NO4S
Molecular Weight283.23 g/mol
Exact Mass283.01
IUPAC Name2-[4-(trifluoromethylsulfonyl)anilino]acetic acid
SMILESO=C(O)CNc1ccc(S(=O)(=O)C(F)(F)F)cc1
InChIInChI=1S/C9H8F3NO4S/c10-9(11,12)18(16,17)7-3-1-6(2-4-7)13-5-8(14)15/h1-4,13H,5H2,(H,14,15)
InChIKeyHQGMFDSNXSFKBA-UHFFFAOYSA-N
XLogP1.48
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.23
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[4-(trifluoromethylsulfonyl)anilino]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[4-(trifluoromethylsulfonyl)anilino]acetic acid?
The IUPAC name of 2-[4-(trifluoromethylsulfonyl)anilino]acetic acid (CID 21238934) is 2-[4-(trifluoromethylsulfonyl)anilino]acetic acid.
What is the SMILES notation for 2-[4-(trifluoromethylsulfonyl)anilino]acetic acid?
The canonical SMILES for 2-[4-(trifluoromethylsulfonyl)anilino]acetic acid is O=C(O)CNc1ccc(S(=O)(=O)C(F)(F)F)cc1.
What is the InChIKey of 2-[4-(trifluoromethylsulfonyl)anilino]acetic acid?
The InChIKey is HQGMFDSNXSFKBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8F3NO4S/c10-9(11,12)18(16,17)7-3-1-6(2-4-7)13-5-8(14)15/h1-4,13H,5H2,(H,14,15).
What are the key properties of 2-[4-(trifluoromethylsulfonyl)anilino]acetic acid?
2-[4-(trifluoromethylsulfonyl)anilino]acetic acid has a molecular weight of 283.23 g/mol, XLogP of 1.48, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(trifluoromethylsulfonyl)anilino]acetic acid is sourced from PubChem (CID 21238934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).