2-[2-(difluoromethylsulfonyl)anilino]-4-methoxybutanoic acid

C12H15F2NO5S — CID 62478116

IUPAC2-[2-(difluoromethylsulfonyl)anilino]-4-methoxybutanoic acid
SMILESCOCCC(Nc1ccccc1S(=O)(=O)C(F)F)C(=O)O
InChIInChI=1S/C12H15F2NO5S/c1-20-7-6-9(11(16)17)15-8-4-2-3-5-10(8)21(18,19)12(13)14/h2-5,9,12,15H,6-7H2,1H3,(H,16,17)
InChIKeyUEMPSVKUEYBOEK-UHFFFAOYSA-N
MW323.32 g/mol
LogP1.58
Rot. Bonds8

About 2-[2-(difluoromethylsulfonyl)anilino]-4-methoxybutanoic acid

2-[2-(difluoromethylsulfonyl)anilino]-4-methoxybutanoic acid (PubChem CID 62478116) has the molecular formula C12H15F2NO5S and a molecular weight of 323.32 g/mol. Its IUPAC name is 2-[2-(difluoromethylsulfonyl)anilino]-4-methoxybutanoic acid.

Molecular Properties

Compound Name2-[2-(difluoromethylsulfonyl)anilino]-4-methoxybutanoic acid
PubChem CID62478116
Molecular FormulaC12H15F2NO5S
Molecular Weight323.32 g/mol
Exact Mass323.06
IUPAC Name2-[2-(difluoromethylsulfonyl)anilino]-4-methoxybutanoic acid
SMILESCOCCC(Nc1ccccc1S(=O)(=O)C(F)F)C(=O)O
InChIInChI=1S/C12H15F2NO5S/c1-20-7-6-9(11(16)17)15-8-4-2-3-5-10(8)21(18,19)12(13)14/h2-5,9,12,15H,6-7H2,1H3,(H,16,17)
InChIKeyUEMPSVKUEYBOEK-UHFFFAOYSA-N
XLogP1.58
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.32
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(difluoromethylsulfonyl)anilino]-4-methoxybutanoic acid?
The IUPAC name of 2-[2-(difluoromethylsulfonyl)anilino]-4-methoxybutanoic acid (CID 62478116) is 2-[2-(difluoromethylsulfonyl)anilino]-4-methoxybutanoic acid.
What is the SMILES notation for 2-[2-(difluoromethylsulfonyl)anilino]-4-methoxybutanoic acid?
The canonical SMILES for 2-[2-(difluoromethylsulfonyl)anilino]-4-methoxybutanoic acid is COCCC(Nc1ccccc1S(=O)(=O)C(F)F)C(=O)O.
What is the InChIKey of 2-[2-(difluoromethylsulfonyl)anilino]-4-methoxybutanoic acid?
The InChIKey is UEMPSVKUEYBOEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F2NO5S/c1-20-7-6-9(11(16)17)15-8-4-2-3-5-10(8)21(18,19)12(13)14/h2-5,9,12,15H,6-7H2,1H3,(H,16,17).
What are the key properties of 2-[2-(difluoromethylsulfonyl)anilino]-4-methoxybutanoic acid?
2-[2-(difluoromethylsulfonyl)anilino]-4-methoxybutanoic acid has a molecular weight of 323.32 g/mol, XLogP of 1.58, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(difluoromethylsulfonyl)anilino]-4-methoxybutanoic acid is sourced from PubChem (CID 62478116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).