2-[(trifluoromethylsulfonylamino)methyl]butanoic acid

C6H10F3NO4S — CID 65222297

IUPAC2-[(trifluoromethylsulfonylamino)methyl]butanoic acid
SMILESCCC(CNS(=O)(=O)C(F)(F)F)C(=O)O
InChIInChI=1S/C6H10F3NO4S/c1-2-4(5(11)12)3-10-15(13,14)6(7,8)9/h4,10H,2-3H2,1H3,(H,11,12)
InChIKeyJYFKGDUCLRDWBB-UHFFFAOYSA-N
MW249.21 g/mol
LogP0.54
Rot. Bonds5

About 2-[(trifluoromethylsulfonylamino)methyl]butanoic acid

2-[(trifluoromethylsulfonylamino)methyl]butanoic acid (PubChem CID 65222297) has the molecular formula C6H10F3NO4S and a molecular weight of 249.21 g/mol. Its IUPAC name is 2-[(trifluoromethylsulfonylamino)methyl]butanoic acid.

Molecular Properties

Compound Name2-[(trifluoromethylsulfonylamino)methyl]butanoic acid
PubChem CID65222297
Molecular FormulaC6H10F3NO4S
Molecular Weight249.21 g/mol
Exact Mass249.03
IUPAC Name2-[(trifluoromethylsulfonylamino)methyl]butanoic acid
SMILESCCC(CNS(=O)(=O)C(F)(F)F)C(=O)O
InChIInChI=1S/C6H10F3NO4S/c1-2-4(5(11)12)3-10-15(13,14)6(7,8)9/h4,10H,2-3H2,1H3,(H,11,12)
InChIKeyJYFKGDUCLRDWBB-UHFFFAOYSA-N
XLogP0.54
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.21
LogP ≤ 50.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(trifluoromethylsulfonylamino)methyl]butanoic acid?
The IUPAC name of 2-[(trifluoromethylsulfonylamino)methyl]butanoic acid (CID 65222297) is 2-[(trifluoromethylsulfonylamino)methyl]butanoic acid.
What is the SMILES notation for 2-[(trifluoromethylsulfonylamino)methyl]butanoic acid?
The canonical SMILES for 2-[(trifluoromethylsulfonylamino)methyl]butanoic acid is CCC(CNS(=O)(=O)C(F)(F)F)C(=O)O.
What is the InChIKey of 2-[(trifluoromethylsulfonylamino)methyl]butanoic acid?
The InChIKey is JYFKGDUCLRDWBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10F3NO4S/c1-2-4(5(11)12)3-10-15(13,14)6(7,8)9/h4,10H,2-3H2,1H3,(H,11,12).
What are the key properties of 2-[(trifluoromethylsulfonylamino)methyl]butanoic acid?
2-[(trifluoromethylsulfonylamino)methyl]butanoic acid has a molecular weight of 249.21 g/mol, XLogP of 0.54, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(trifluoromethylsulfonylamino)methyl]butanoic acid is sourced from PubChem (CID 65222297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).