methyl 4-[methyl(2,2,2-trifluoroethyl)sulfamoyl]butanoate

C8H14F3NO4S — CID 54952486

IUPACmethyl 4-[methyl(2,2,2-trifluoroethyl)sulfamoyl]butanoate
SMILESCOC(=O)CCCS(=O)(=O)N(C)CC(F)(F)F
InChIInChI=1S/C8H14F3NO4S/c1-12(6-8(9,10)11)17(14,15)5-3-4-7(13)16-2/h3-6H2,1-2H3
InChIKeyVJHYGRKCDRIYNY-UHFFFAOYSA-N
MW277.26 g/mol
LogP0.76
Rot. Bonds6

About methyl 4-[methyl(2,2,2-trifluoroethyl)sulfamoyl]butanoate

methyl 4-[methyl(2,2,2-trifluoroethyl)sulfamoyl]butanoate (PubChem CID 54952486) has the molecular formula C8H14F3NO4S and a molecular weight of 277.26 g/mol. Its IUPAC name is methyl 4-[methyl(2,2,2-trifluoroethyl)sulfamoyl]butanoate.

Molecular Properties

Compound Namemethyl 4-[methyl(2,2,2-trifluoroethyl)sulfamoyl]butanoate
PubChem CID54952486
Molecular FormulaC8H14F3NO4S
Molecular Weight277.26 g/mol
Exact Mass277.06
IUPAC Namemethyl 4-[methyl(2,2,2-trifluoroethyl)sulfamoyl]butanoate
SMILESCOC(=O)CCCS(=O)(=O)N(C)CC(F)(F)F
InChIInChI=1S/C8H14F3NO4S/c1-12(6-8(9,10)11)17(14,15)5-3-4-7(13)16-2/h3-6H2,1-2H3
InChIKeyVJHYGRKCDRIYNY-UHFFFAOYSA-N
XLogP0.76
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.26
LogP ≤ 50.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Methyl 2-(3,3-difluoroazetidin-1-yl)sulfonylacetate
CID 146442075
Methyl 2-[bis(2-fluoroethyl)sulfamoyl]acetate
CID 163617657
Methyl 4-[cyclopropyl(2,2,2-trifluoroethyl)sulfamoyl]butanoate
CID 55011178
4-[Ethyl(2,2,2-trifluoroethyl)sulfamoyl]butanoic acid
CID 55011516
Methyl 4-[ethyl(2,2,2-trifluoroethyl)sulfamoyl]butanoate
CID 55011712
4-[Methyl(2,2,2-trifluoroethyl)sulfamoyl]butanoic acid
CID 60891738
4-[(3-Methoxy-3-oxopropyl)-(2,2,2-trifluoroethyl)sulfamoyl]butanoic acid
CID 60951738
Methyl 4-[butyl(2,2,2-trifluoroethyl)sulfamoyl]butanoate
CID 61460174
Methyl 4-[propyl(2,2,2-trifluoroethyl)sulfamoyl]butanoate
CID 61460175
Methyl 4-[2-hydroxyethyl(2,2,2-trifluoroethyl)sulfamoyl]butanoate
CID 61460226
Methyl 4-[2-methylpropyl(2,2,2-trifluoroethyl)sulfamoyl]butanoate
CID 61460309
Methyl 4-(2,2,2-trifluoroethylsulfamoyl)butanoate
CID 61460318

Frequently Asked Questions

What is the IUPAC name of methyl 4-[methyl(2,2,2-trifluoroethyl)sulfamoyl]butanoate?
The IUPAC name of methyl 4-[methyl(2,2,2-trifluoroethyl)sulfamoyl]butanoate (CID 54952486) is methyl 4-[methyl(2,2,2-trifluoroethyl)sulfamoyl]butanoate.
What is the SMILES notation for methyl 4-[methyl(2,2,2-trifluoroethyl)sulfamoyl]butanoate?
The canonical SMILES for methyl 4-[methyl(2,2,2-trifluoroethyl)sulfamoyl]butanoate is COC(=O)CCCS(=O)(=O)N(C)CC(F)(F)F.
What is the InChIKey of methyl 4-[methyl(2,2,2-trifluoroethyl)sulfamoyl]butanoate?
The InChIKey is VJHYGRKCDRIYNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14F3NO4S/c1-12(6-8(9,10)11)17(14,15)5-3-4-7(13)16-2/h3-6H2,1-2H3.
What are the key properties of methyl 4-[methyl(2,2,2-trifluoroethyl)sulfamoyl]butanoate?
methyl 4-[methyl(2,2,2-trifluoroethyl)sulfamoyl]butanoate has a molecular weight of 277.26 g/mol, XLogP of 0.76, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[methyl(2,2,2-trifluoroethyl)sulfamoyl]butanoate is sourced from PubChem (CID 54952486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).