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

C11H13F2NO4S — CID 43455354

IUPAC3-[2-(difluoromethylsulfonyl)anilino]butanoic acid
SMILESCC(CC(=O)O)Nc1ccccc1S(=O)(=O)C(F)F
InChIInChI=1S/C11H13F2NO4S/c1-7(6-10(15)16)14-8-4-2-3-5-9(8)19(17,18)11(12)13/h2-5,7,11,14H,6H2,1H3,(H,15,16)
InChIKeyPUJFYTBWOWRBRW-UHFFFAOYSA-N
MW293.29 g/mol
LogP1.96
Rot. Bonds6

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

3-[2-(difluoromethylsulfonyl)anilino]butanoic acid (PubChem CID 43455354) has the molecular formula C11H13F2NO4S and a molecular weight of 293.29 g/mol. Its IUPAC name is 3-[2-(difluoromethylsulfonyl)anilino]butanoic acid.

Molecular Properties

Compound Name3-[2-(difluoromethylsulfonyl)anilino]butanoic acid
PubChem CID43455354
Molecular FormulaC11H13F2NO4S
Molecular Weight293.29 g/mol
Exact Mass293.05
IUPAC Name3-[2-(difluoromethylsulfonyl)anilino]butanoic acid
SMILESCC(CC(=O)O)Nc1ccccc1S(=O)(=O)C(F)F
InChIInChI=1S/C11H13F2NO4S/c1-7(6-10(15)16)14-8-4-2-3-5-9(8)19(17,18)11(12)13/h2-5,7,11,14H,6H2,1H3,(H,15,16)
InChIKeyPUJFYTBWOWRBRW-UHFFFAOYSA-N
XLogP1.96
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.29
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(difluoromethylsulfonyl)anilino]butanoic acid?
The IUPAC name of 3-[2-(difluoromethylsulfonyl)anilino]butanoic acid (CID 43455354) is 3-[2-(difluoromethylsulfonyl)anilino]butanoic acid.
What is the SMILES notation for 3-[2-(difluoromethylsulfonyl)anilino]butanoic acid?
The canonical SMILES for 3-[2-(difluoromethylsulfonyl)anilino]butanoic acid is CC(CC(=O)O)Nc1ccccc1S(=O)(=O)C(F)F.
What is the InChIKey of 3-[2-(difluoromethylsulfonyl)anilino]butanoic acid?
The InChIKey is PUJFYTBWOWRBRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F2NO4S/c1-7(6-10(15)16)14-8-4-2-3-5-9(8)19(17,18)11(12)13/h2-5,7,11,14H,6H2,1H3,(H,15,16).
What are the key properties of 3-[2-(difluoromethylsulfonyl)anilino]butanoic acid?
3-[2-(difluoromethylsulfonyl)anilino]butanoic acid has a molecular weight of 293.29 g/mol, XLogP of 1.96, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(difluoromethylsulfonyl)anilino]butanoic acid is sourced from PubChem (CID 43455354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).