ethyl 4-(4,4,4-trifluorobutylsulfonylamino)butanoate

C10H18F3NO4S — CID 82902090

IUPACethyl 4-(4,4,4-trifluorobutylsulfonylamino)butanoate
SMILESCCOC(=O)CCCNS(=O)(=O)CCCC(F)(F)F
InChIInChI=1S/C10H18F3NO4S/c1-2-18-9(15)5-3-7-14-19(16,17)8-4-6-10(11,12)13/h14H,2-8H2,1H3
InChIKeyGBKHFCXPHWYBQK-UHFFFAOYSA-N
MW305.32 g/mol
LogP1.59
Rot. Bonds9

About ethyl 4-(4,4,4-trifluorobutylsulfonylamino)butanoate

ethyl 4-(4,4,4-trifluorobutylsulfonylamino)butanoate (PubChem CID 82902090) has the molecular formula C10H18F3NO4S and a molecular weight of 305.32 g/mol. Its IUPAC name is ethyl 4-(4,4,4-trifluorobutylsulfonylamino)butanoate.

Molecular Properties

Compound Nameethyl 4-(4,4,4-trifluorobutylsulfonylamino)butanoate
PubChem CID82902090
Molecular FormulaC10H18F3NO4S
Molecular Weight305.32 g/mol
Exact Mass305.09
IUPAC Nameethyl 4-(4,4,4-trifluorobutylsulfonylamino)butanoate
SMILESCCOC(=O)CCCNS(=O)(=O)CCCC(F)(F)F
InChIInChI=1S/C10H18F3NO4S/c1-2-18-9(15)5-3-7-14-19(16,17)8-4-6-10(11,12)13/h14H,2-8H2,1H3
InChIKeyGBKHFCXPHWYBQK-UHFFFAOYSA-N
XLogP1.59
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.32
LogP ≤ 51.59
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-(1,1,2,2,3,3,4,4,5,5,5-Undecafluoropentylsulfonylamino)butyl 2-methylbutanoate
CID 59940539
4-(1,1,2,2,3,3,4,4,5,5-Decafluoropentylsulfonylamino)butyl 2,2-dimethylbutanoate
CID 59940564
4-Trifluoromethanesulfonylamino-butyric acid methyl ester
CID 86601182
Butyl 4-(trifluoromethylsulfonyloxyamino)butanoate
CID 118203249
2-(2,2,2-Trifluoroethylsulfonylamino)ethyl 2,2-dimethylbutanoate
CID 169896707
Methyl 4-[2-(2,2,2-trifluoroethoxy)ethylsulfamoyl]butanoate
CID 55259913
Methyl 4-(2,2,2-trifluoroethylsulfamoyl)butanoate
CID 61460318
Ethyl 4-(difluoromethylsulfonylamino)butanoate
CID 62732940
Methyl 4-(3,3,3-trifluoropropylsulfamoyl)butanoate
CID 63226126
Ethyl 4-(trifluoromethylsulfonylamino)butanoate
CID 64580117
Methyl 4-(4,4,4-trifluorobutylsulfamoyl)butanoate
CID 79041082
Methyl 4-(2,2-difluoroethylsulfamoyl)butanoate
CID 79091133

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4,4,4-trifluorobutylsulfonylamino)butanoate?
The IUPAC name of ethyl 4-(4,4,4-trifluorobutylsulfonylamino)butanoate (CID 82902090) is ethyl 4-(4,4,4-trifluorobutylsulfonylamino)butanoate.
What is the SMILES notation for ethyl 4-(4,4,4-trifluorobutylsulfonylamino)butanoate?
The canonical SMILES for ethyl 4-(4,4,4-trifluorobutylsulfonylamino)butanoate is CCOC(=O)CCCNS(=O)(=O)CCCC(F)(F)F.
What is the InChIKey of ethyl 4-(4,4,4-trifluorobutylsulfonylamino)butanoate?
The InChIKey is GBKHFCXPHWYBQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18F3NO4S/c1-2-18-9(15)5-3-7-14-19(16,17)8-4-6-10(11,12)13/h14H,2-8H2,1H3.
What are the key properties of ethyl 4-(4,4,4-trifluorobutylsulfonylamino)butanoate?
ethyl 4-(4,4,4-trifluorobutylsulfonylamino)butanoate has a molecular weight of 305.32 g/mol, XLogP of 1.59, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4,4,4-trifluorobutylsulfonylamino)butanoate is sourced from PubChem (CID 82902090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).