4-(trifluoromethylsulfonyloxyamino)butanoic acid

C5H8F3NO5S — CID 118203266

IUPAC4-(trifluoromethylsulfonyloxyamino)butanoic acid
SMILESO=C(O)CCCNOS(=O)(=O)C(F)(F)F
InChIInChI=1S/C5H8F3NO5S/c6-5(7,8)15(12,13)14-9-3-1-2-4(10)11/h9H,1-3H2,(H,10,11)
InChIKeyAVVQIWNRJKRKSY-UHFFFAOYSA-N
MW251.18 g/mol
LogP0.22
Rot. Bonds6

About 4-(trifluoromethylsulfonyloxyamino)butanoic acid

4-(trifluoromethylsulfonyloxyamino)butanoic acid (PubChem CID 118203266) has the molecular formula C5H8F3NO5S and a molecular weight of 251.18 g/mol. Its IUPAC name is 4-(trifluoromethylsulfonyloxyamino)butanoic acid.

Molecular Properties

Compound Name4-(trifluoromethylsulfonyloxyamino)butanoic acid
PubChem CID118203266
Molecular FormulaC5H8F3NO5S
Molecular Weight251.18 g/mol
Exact Mass251.01
IUPAC Name4-(trifluoromethylsulfonyloxyamino)butanoic acid
SMILESO=C(O)CCCNOS(=O)(=O)C(F)(F)F
InChIInChI=1S/C5H8F3NO5S/c6-5(7,8)15(12,13)14-9-3-1-2-4(10)11/h9H,1-3H2,(H,10,11)
InChIKeyAVVQIWNRJKRKSY-UHFFFAOYSA-N
XLogP0.22
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.18
LogP ≤ 50.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

4-(Trifluoromethylsulfonylamino)butanoic acid
CID 21886430
2,2,2-Trifluoroacetic acid;4-(trifluoromethylsulfonylamino)butanoic acid
CID 87783255
5-(Trifluoromethylsulfonyloxyamino)pentanoic acid
CID 90071582
4-(2,2,2-Trifluoroethylsulfonylamino)butanoic acid
CID 120605755
4-(Difluoromethylsulfonylamino)butanoic acid
CID 28606633
2-Methyl-4-(trifluoromethylsulfonylamino)butanoic acid
CID 80540193
3-Methyl-4-(trifluoromethylsulfonylamino)butanoic acid
CID 81066675

Frequently Asked Questions

What is the IUPAC name of 4-(trifluoromethylsulfonyloxyamino)butanoic acid?
The IUPAC name of 4-(trifluoromethylsulfonyloxyamino)butanoic acid (CID 118203266) is 4-(trifluoromethylsulfonyloxyamino)butanoic acid.
What is the SMILES notation for 4-(trifluoromethylsulfonyloxyamino)butanoic acid?
The canonical SMILES for 4-(trifluoromethylsulfonyloxyamino)butanoic acid is O=C(O)CCCNOS(=O)(=O)C(F)(F)F.
What is the InChIKey of 4-(trifluoromethylsulfonyloxyamino)butanoic acid?
The InChIKey is AVVQIWNRJKRKSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8F3NO5S/c6-5(7,8)15(12,13)14-9-3-1-2-4(10)11/h9H,1-3H2,(H,10,11).
What are the key properties of 4-(trifluoromethylsulfonyloxyamino)butanoic acid?
4-(trifluoromethylsulfonyloxyamino)butanoic acid has a molecular weight of 251.18 g/mol, XLogP of 0.22, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(trifluoromethylsulfonyloxyamino)butanoic acid is sourced from PubChem (CID 118203266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).