3-[2-(difluoromethylsulfonyl)anilino]-3-oxopropanoic acid

C10H9F2NO5S — CID 55049071

IUPAC3-[2-(difluoromethylsulfonyl)anilino]-3-oxopropanoic acid
SMILESO=C(O)CC(=O)Nc1ccccc1S(=O)(=O)C(F)F
InChIInChI=1S/C10H9F2NO5S/c11-10(12)19(17,18)7-4-2-1-3-6(7)13-8(14)5-9(15)16/h1-4,10H,5H2,(H,13,14)(H,15,16)
InChIKeyRDCFCUURTWIFGI-UHFFFAOYSA-N
MW293.25 g/mol
LogP1.10
Rot. Bonds5

About 3-[2-(difluoromethylsulfonyl)anilino]-3-oxopropanoic acid

3-[2-(difluoromethylsulfonyl)anilino]-3-oxopropanoic acid (PubChem CID 55049071) has the molecular formula C10H9F2NO5S and a molecular weight of 293.25 g/mol. Its IUPAC name is 3-[2-(difluoromethylsulfonyl)anilino]-3-oxopropanoic acid.

Molecular Properties

Compound Name3-[2-(difluoromethylsulfonyl)anilino]-3-oxopropanoic acid
PubChem CID55049071
Molecular FormulaC10H9F2NO5S
Molecular Weight293.25 g/mol
Exact Mass293.02
IUPAC Name3-[2-(difluoromethylsulfonyl)anilino]-3-oxopropanoic acid
SMILESO=C(O)CC(=O)Nc1ccccc1S(=O)(=O)C(F)F
InChIInChI=1S/C10H9F2NO5S/c11-10(12)19(17,18)7-4-2-1-3-6(7)13-8(14)5-9(15)16/h1-4,10H,5H2,(H,13,14)(H,15,16)
InChIKeyRDCFCUURTWIFGI-UHFFFAOYSA-N
XLogP1.10
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.25
LogP ≤ 51.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

N-[2-(difluoromethylsulfonyl)phenyl]-2-(methylamino)acetamide
CID 43232974
N-[2-(difluoromethylsulfonyl)phenyl]-2-(ethylamino)acetamide
CID 60703571
3-amino-N-[2-(difluoromethylsulfonyl)phenyl]butanamide
CID 60843539
N-[2-(difluoromethylsulfonyl)phenyl]-2-propan-2-yloxyacetamide
CID 115593870
2-[[2-[2-(difluoromethylsulfonyl)anilino]-2-oxoethyl]-methylamino]propanoic acid;hydrochloride
CID 119912795
N-[2-(difluoromethylsulfonyl)phenyl]-2,2-dimethylpropanamide
CID 60630209
N-[2-(difluoromethylsulfonyl)phenyl]-3-(4-methylphenyl)sulfonylpropanamide
CID 55340437
3-[2-(difluoromethylsulfonyl)anilino]-2,2-dimethylpropanoic acid
CID 115427654
2-[butyl(ethyl)amino]-N-[2-(difluoromethylsulfonyl)phenyl]acetamide
CID 47077896
N-[2-(difluoromethylsulfonyl)phenyl]-2-(2,6-dimethylmorpholin-4-yl)acetamide
CID 46666057
N-tert-butyl-2-[2-(difluoromethylsulfonyl)anilino]acetamide
CID 78954690
3-[4-(difluoromethylsulfonyl)anilino]-3-oxopropanoic acid
CID 62230790

Frequently Asked Questions

What is the IUPAC name of 3-[2-(difluoromethylsulfonyl)anilino]-3-oxopropanoic acid?
The IUPAC name of 3-[2-(difluoromethylsulfonyl)anilino]-3-oxopropanoic acid (CID 55049071) is 3-[2-(difluoromethylsulfonyl)anilino]-3-oxopropanoic acid.
What is the SMILES notation for 3-[2-(difluoromethylsulfonyl)anilino]-3-oxopropanoic acid?
The canonical SMILES for 3-[2-(difluoromethylsulfonyl)anilino]-3-oxopropanoic acid is O=C(O)CC(=O)Nc1ccccc1S(=O)(=O)C(F)F.
What is the InChIKey of 3-[2-(difluoromethylsulfonyl)anilino]-3-oxopropanoic acid?
The InChIKey is RDCFCUURTWIFGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9F2NO5S/c11-10(12)19(17,18)7-4-2-1-3-6(7)13-8(14)5-9(15)16/h1-4,10H,5H2,(H,13,14)(H,15,16).
What are the key properties of 3-[2-(difluoromethylsulfonyl)anilino]-3-oxopropanoic acid?
3-[2-(difluoromethylsulfonyl)anilino]-3-oxopropanoic acid has a molecular weight of 293.25 g/mol, XLogP of 1.10, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(difluoromethylsulfonyl)anilino]-3-oxopropanoic acid is sourced from PubChem (CID 55049071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).