ethyl 4-(trifluoromethylsulfonylamino)butanoate

C7H12F3NO4S — CID 64580117

IUPACethyl 4-(trifluoromethylsulfonylamino)butanoate
SMILESCCOC(=O)CCCNS(=O)(=O)C(F)(F)F
InChIInChI=1S/C7H12F3NO4S/c1-2-15-6(12)4-3-5-11-16(13,14)7(8,9)10/h11H,2-5H2,1H3
InChIKeyHERBFJOUKWWFFP-UHFFFAOYSA-N
MW263.24 g/mol
LogP0.77
Rot. Bonds6

About ethyl 4-(trifluoromethylsulfonylamino)butanoate

ethyl 4-(trifluoromethylsulfonylamino)butanoate (PubChem CID 64580117) has the molecular formula C7H12F3NO4S and a molecular weight of 263.24 g/mol. Its IUPAC name is ethyl 4-(trifluoromethylsulfonylamino)butanoate.

Molecular Properties

Compound Nameethyl 4-(trifluoromethylsulfonylamino)butanoate
PubChem CID64580117
Molecular FormulaC7H12F3NO4S
Molecular Weight263.24 g/mol
Exact Mass263.04
IUPAC Nameethyl 4-(trifluoromethylsulfonylamino)butanoate
SMILESCCOC(=O)CCCNS(=O)(=O)C(F)(F)F
InChIInChI=1S/C7H12F3NO4S/c1-2-15-6(12)4-3-5-11-16(13,14)7(8,9)10/h11H,2-5H2,1H3
InChIKeyHERBFJOUKWWFFP-UHFFFAOYSA-N
XLogP0.77
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.24
LogP ≤ 50.77
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

(1e)-4-ethoxy-4-oxo-N-(trifluoromethanesulfonyl)butanimidic acid
CID 168011369
4-Trifluoromethanesulfonylamino-butyric acid methyl ester
CID 86601182
(2,2,2-Trifluoroacetyl) 4-(trifluoromethylsulfonylamino)butanoate
CID 87783256
Butyl 4-(trifluoromethylsulfonyloxyamino)butanoate
CID 118203249
[3,3-Dimethyl-4-(trifluoromethylsulfonylamino)butyl] 2,2-dimethylbutanoate
CID 175626225
[2,2-Dimethyl-4-(trifluoromethylsulfonylamino)butyl] 2,2-dimethylbutanoate
CID 175626227
Ethyl 3-(trifluoromethylsulfonylamino)propanoate
CID 61961022
Ethyl 4-(difluoromethylsulfonylamino)butanoate
CID 62732940
Ethyl 4-(4,4,4-trifluorobutylsulfonylamino)butanoate
CID 82902090
Ethyl 4-(2,2,2-trifluoroethylsulfamoylamino)butanoate
CID 114811585
Methyl 4-(trifluoromethylsulfonylamino)butanoate;chloride
CID 157091886
Methyl 4-(trifluoromethylsulfonylamino)butanoate;hydrochloride
CID 171929667

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(trifluoromethylsulfonylamino)butanoate?
The IUPAC name of ethyl 4-(trifluoromethylsulfonylamino)butanoate (CID 64580117) is ethyl 4-(trifluoromethylsulfonylamino)butanoate.
What is the SMILES notation for ethyl 4-(trifluoromethylsulfonylamino)butanoate?
The canonical SMILES for ethyl 4-(trifluoromethylsulfonylamino)butanoate is CCOC(=O)CCCNS(=O)(=O)C(F)(F)F.
What is the InChIKey of ethyl 4-(trifluoromethylsulfonylamino)butanoate?
The InChIKey is HERBFJOUKWWFFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12F3NO4S/c1-2-15-6(12)4-3-5-11-16(13,14)7(8,9)10/h11H,2-5H2,1H3.
What are the key properties of ethyl 4-(trifluoromethylsulfonylamino)butanoate?
ethyl 4-(trifluoromethylsulfonylamino)butanoate has a molecular weight of 263.24 g/mol, XLogP of 0.77, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(trifluoromethylsulfonylamino)butanoate is sourced from PubChem (CID 64580117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).