methyl 4-[2-(2,2,2-trifluoroethoxy)ethylsulfamoyl]butanoate

C9H16F3NO5S — CID 55259913

IUPACmethyl 4-[2-(2,2,2-trifluoroethoxy)ethylsulfamoyl]butanoate
SMILESCOC(=O)CCCS(=O)(=O)NCCOCC(F)(F)F
InChIInChI=1S/C9H16F3NO5S/c1-17-8(14)3-2-6-19(15,16)13-4-5-18-7-9(10,11)12/h13H,2-7H2,1H3
InChIKeyFPFVXZPXEDABEU-UHFFFAOYSA-N
MW307.29 g/mol
LogP0.44
Rot. Bonds9

About methyl 4-[2-(2,2,2-trifluoroethoxy)ethylsulfamoyl]butanoate

methyl 4-[2-(2,2,2-trifluoroethoxy)ethylsulfamoyl]butanoate (PubChem CID 55259913) has the molecular formula C9H16F3NO5S and a molecular weight of 307.29 g/mol. Its IUPAC name is methyl 4-[2-(2,2,2-trifluoroethoxy)ethylsulfamoyl]butanoate.

Molecular Properties

Compound Namemethyl 4-[2-(2,2,2-trifluoroethoxy)ethylsulfamoyl]butanoate
PubChem CID55259913
Molecular FormulaC9H16F3NO5S
Molecular Weight307.29 g/mol
Exact Mass307.07
IUPAC Namemethyl 4-[2-(2,2,2-trifluoroethoxy)ethylsulfamoyl]butanoate
SMILESCOC(=O)CCCS(=O)(=O)NCCOCC(F)(F)F
InChIInChI=1S/C9H16F3NO5S/c1-17-8(14)3-2-6-19(15,16)13-4-5-18-7-9(10,11)12/h13H,2-7H2,1H3
InChIKeyFPFVXZPXEDABEU-UHFFFAOYSA-N
XLogP0.44
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.29
LogP ≤ 50.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(1,1,2,2,3,3,4,4,4-Nonafluorobutylsulfonylamino)ethyl 2-methylbutanoate
CID 23568284
2-(Trifluoromethylsulfonylamino)ethyl 2-methylbutanoate
CID 58114744
2-(Trifluoromethylsulfonylamino)ethyl 2,2-dimethylbutanoate
CID 59211724
2-(1,1,2,2-Tetrafluoroethylsulfonylamino)ethyl 2-methylbutanoate
CID 59940515
2-(1,1,2,2,3,3,4,4,5,5,6,6,6-Tridecafluorohexylsulfonylamino)ethyl 2,2-dimethylbutanoate
CID 59940530
2-(1,1,2,2,3,3,4,4,5,5,5-Undecafluoropentylsulfonylamino)ethyl 2-methylbutanoate
CID 59940536
2-(1,1,2,2,3,3,3-Heptafluoropropylsulfonylamino)ethyl 2-methylbutanoate
CID 59940537
2-(1,1,2,2,3,3,4,4,5,5-Decafluoropentylsulfonylamino)ethyl 2,2-dimethylbutanoate
CID 59940541
2-(1,1,2,2,2-Pentafluoroethylsulfonylamino)ethyl 2-methylbutanoate
CID 59940551
2-(1,1,2,2,3,3-Hexafluoropropylsulfonylamino)ethyl 2-methylbutanoate
CID 59940562
2-(1,1,2,2,3,3,4,4,5,5,6,6-Dodecafluorohexylsulfonylamino)ethyl 2-methylbutanoate
CID 59940565
2-(Trifluoromethylsulfonylamino)ethyl 2-fluoro-2-methylbutanoate
CID 90141087

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-(2,2,2-trifluoroethoxy)ethylsulfamoyl]butanoate?
The IUPAC name of methyl 4-[2-(2,2,2-trifluoroethoxy)ethylsulfamoyl]butanoate (CID 55259913) is methyl 4-[2-(2,2,2-trifluoroethoxy)ethylsulfamoyl]butanoate.
What is the SMILES notation for methyl 4-[2-(2,2,2-trifluoroethoxy)ethylsulfamoyl]butanoate?
The canonical SMILES for methyl 4-[2-(2,2,2-trifluoroethoxy)ethylsulfamoyl]butanoate is COC(=O)CCCS(=O)(=O)NCCOCC(F)(F)F.
What is the InChIKey of methyl 4-[2-(2,2,2-trifluoroethoxy)ethylsulfamoyl]butanoate?
The InChIKey is FPFVXZPXEDABEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16F3NO5S/c1-17-8(14)3-2-6-19(15,16)13-4-5-18-7-9(10,11)12/h13H,2-7H2,1H3.
What are the key properties of methyl 4-[2-(2,2,2-trifluoroethoxy)ethylsulfamoyl]butanoate?
methyl 4-[2-(2,2,2-trifluoroethoxy)ethylsulfamoyl]butanoate has a molecular weight of 307.29 g/mol, XLogP of 0.44, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-(2,2,2-trifluoroethoxy)ethylsulfamoyl]butanoate is sourced from PubChem (CID 55259913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).