3-[4-(difluoromethylsulfonyl)anilino]-3-oxopropanoic acid

C10H9F2NO5S — CID 62230790

IUPAC3-[4-(difluoromethylsulfonyl)anilino]-3-oxopropanoic acid
SMILESO=C(O)CC(=O)Nc1ccc(S(=O)(=O)C(F)F)cc1
InChIInChI=1S/C10H9F2NO5S/c11-10(12)19(17,18)7-3-1-6(2-4-7)13-8(14)5-9(15)16/h1-4,10H,5H2,(H,13,14)(H,15,16)
InChIKeyMGVJGQFYJYPYCU-UHFFFAOYSA-N
MW293.25 g/mol
LogP1.10
Rot. Bonds5

About 3-[4-(difluoromethylsulfonyl)anilino]-3-oxopropanoic acid

3-[4-(difluoromethylsulfonyl)anilino]-3-oxopropanoic acid (PubChem CID 62230790) has the molecular formula C10H9F2NO5S and a molecular weight of 293.25 g/mol. Its IUPAC name is 3-[4-(difluoromethylsulfonyl)anilino]-3-oxopropanoic acid.

Molecular Properties

Compound Name3-[4-(difluoromethylsulfonyl)anilino]-3-oxopropanoic acid
PubChem CID62230790
Molecular FormulaC10H9F2NO5S
Molecular Weight293.25 g/mol
Exact Mass293.02
IUPAC Name3-[4-(difluoromethylsulfonyl)anilino]-3-oxopropanoic acid
SMILESO=C(O)CC(=O)Nc1ccc(S(=O)(=O)C(F)F)cc1
InChIInChI=1S/C10H9F2NO5S/c11-10(12)19(17,18)7-3-1-6(2-4-7)13-8(14)5-9(15)16/h1-4,10H,5H2,(H,13,14)(H,15,16)
InChIKeyMGVJGQFYJYPYCU-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

2-[2-[4-(difluoromethylsulfonyl)anilino]-2-oxoethoxy]acetic acid
CID 60708142
N-[4-(difluoromethylsulfonyl)phenyl]-3-(ethylamino)butanamide
CID 62837560
[2-(4-acetamidoanilino)-2-oxoethyl] 4-(difluoromethylsulfonyl)benzoate
CID 55310490
N-[4-(difluoromethylsulfonyl)phenyl]prop-2-enamide
CID 43616637
2-(4-chlorophenoxy)-N-[4-(difluoromethylsulfonyl)phenyl]acetamide
CID 8503445
2-[cyclopropyl-[2-[4-(difluoromethylsulfonyl)anilino]-2-oxoethyl]amino]propanoic acid
CID 122100767
N-[4-(difluoromethylsulfonyl)phenyl]-2-(1,2-diphenylethylamino)acetamide
CID 55469182
2-[4-(difluoromethylsulfonyl)anilino]-2-methylpropanoic acid
CID 61262117
2-(2-bromophenyl)sulfanyl-N-[4-(difluoromethylsulfonyl)phenyl]acetamide
CID 42041858
4-acetamido-N-[4-(difluoromethylsulfonyl)phenyl]benzamide
CID 26898710
3-[2-(difluoromethylsulfonyl)anilino]-3-oxopropanoic acid
CID 55049071
N-[4-(difluoromethylsulfonyl)phenyl]-2-methoxypropanamide
CID 47301190

Frequently Asked Questions

What is the IUPAC name of 3-[4-(difluoromethylsulfonyl)anilino]-3-oxopropanoic acid?
The IUPAC name of 3-[4-(difluoromethylsulfonyl)anilino]-3-oxopropanoic acid (CID 62230790) is 3-[4-(difluoromethylsulfonyl)anilino]-3-oxopropanoic acid.
What is the SMILES notation for 3-[4-(difluoromethylsulfonyl)anilino]-3-oxopropanoic acid?
The canonical SMILES for 3-[4-(difluoromethylsulfonyl)anilino]-3-oxopropanoic acid is O=C(O)CC(=O)Nc1ccc(S(=O)(=O)C(F)F)cc1.
What is the InChIKey of 3-[4-(difluoromethylsulfonyl)anilino]-3-oxopropanoic acid?
The InChIKey is MGVJGQFYJYPYCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9F2NO5S/c11-10(12)19(17,18)7-3-1-6(2-4-7)13-8(14)5-9(15)16/h1-4,10H,5H2,(H,13,14)(H,15,16).
What are the key properties of 3-[4-(difluoromethylsulfonyl)anilino]-3-oxopropanoic acid?
3-[4-(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-[4-(difluoromethylsulfonyl)anilino]-3-oxopropanoic acid is sourced from PubChem (CID 62230790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).