methyl 4-(trifluoromethylsulfonylamino)butanoate

C6H10F3NO4S — CID 86601182

IUPACmethyl 4-(trifluoromethylsulfonylamino)butanoate
SMILESCOC(=O)CCCNS(=O)(=O)C(F)(F)F
InChIInChI=1S/C6H10F3NO4S/c1-14-5(11)3-2-4-10-15(12,13)6(7,8)9/h10H,2-4H2,1H3
InChIKeyDNCUCIIMWSFQPZ-UHFFFAOYSA-N
MW249.21 g/mol
LogP0.38
Rot. Bonds5

About methyl 4-(trifluoromethylsulfonylamino)butanoate

methyl 4-(trifluoromethylsulfonylamino)butanoate (PubChem CID 86601182) has the molecular formula C6H10F3NO4S and a molecular weight of 249.21 g/mol. Its IUPAC name is methyl 4-(trifluoromethylsulfonylamino)butanoate.

Molecular Properties

Compound Namemethyl 4-(trifluoromethylsulfonylamino)butanoate
PubChem CID86601182
Molecular FormulaC6H10F3NO4S
Molecular Weight249.21 g/mol
Exact Mass249.03
IUPAC Namemethyl 4-(trifluoromethylsulfonylamino)butanoate
SMILESCOC(=O)CCCNS(=O)(=O)C(F)(F)F
InChIInChI=1S/C6H10F3NO4S/c1-14-5(11)3-2-4-10-15(12,13)6(7,8)9/h10H,2-4H2,1H3
InChIKeyDNCUCIIMWSFQPZ-UHFFFAOYSA-N
XLogP0.38
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.21
LogP ≤ 50.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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
(2,2,2-Trifluoroacetyl) 4-(trifluoromethylsulfonylamino)butanoate
CID 87783256
Butyl 4-(trifluoromethylsulfonyloxyamino)butanoate
CID 118203249
4-(Difluoromethylsulfonylamino)butanoic acid
CID 28606633
Methyl 4-[methyl(trifluoromethylsulfonyl)amino]butanoate
CID 55208594
Methyl 3-(trifluoromethylsulfonylamino)propanoate
CID 61294834
Ethyl 4-(difluoromethylsulfonylamino)butanoate
CID 62732940
Ethyl 4-(trifluoromethylsulfonylamino)butanoate
CID 64580117
Methyl 4-(2,2-difluoroethylsulfamoyl)butanoate
CID 79091133
Ethyl 4-(4,4,4-trifluorobutylsulfonylamino)butanoate
CID 82902090
Ethyl 4-(2,2,2-trifluoroethylsulfamoylamino)butanoate
CID 114811585

Frequently Asked Questions

What is the IUPAC name of methyl 4-(trifluoromethylsulfonylamino)butanoate?
The IUPAC name of methyl 4-(trifluoromethylsulfonylamino)butanoate (CID 86601182) is methyl 4-(trifluoromethylsulfonylamino)butanoate.
What is the SMILES notation for methyl 4-(trifluoromethylsulfonylamino)butanoate?
The canonical SMILES for methyl 4-(trifluoromethylsulfonylamino)butanoate is COC(=O)CCCNS(=O)(=O)C(F)(F)F.
What is the InChIKey of methyl 4-(trifluoromethylsulfonylamino)butanoate?
The InChIKey is DNCUCIIMWSFQPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10F3NO4S/c1-14-5(11)3-2-4-10-15(12,13)6(7,8)9/h10H,2-4H2,1H3.
What are the key properties of methyl 4-(trifluoromethylsulfonylamino)butanoate?
methyl 4-(trifluoromethylsulfonylamino)butanoate has a molecular weight of 249.21 g/mol, XLogP of 0.38, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(trifluoromethylsulfonylamino)butanoate is sourced from PubChem (CID 86601182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).