methyl 4-(3,3,3-trifluoropropylsulfamoyl)butanoate

C8H14F3NO4S — CID 63226126

IUPACmethyl 4-(3,3,3-trifluoropropylsulfamoyl)butanoate
SMILESCOC(=O)CCCS(=O)(=O)NCCC(F)(F)F
InChIInChI=1S/C8H14F3NO4S/c1-16-7(13)3-2-6-17(14,15)12-5-4-8(9,10)11/h12H,2-6H2,1H3
InChIKeyBDUHSLXJLNMSGW-UHFFFAOYSA-N
MW277.26 g/mol
LogP0.81
Rot. Bonds7

About methyl 4-(3,3,3-trifluoropropylsulfamoyl)butanoate

methyl 4-(3,3,3-trifluoropropylsulfamoyl)butanoate (PubChem CID 63226126) has the molecular formula C8H14F3NO4S and a molecular weight of 277.26 g/mol. Its IUPAC name is methyl 4-(3,3,3-trifluoropropylsulfamoyl)butanoate.

Molecular Properties

Compound Namemethyl 4-(3,3,3-trifluoropropylsulfamoyl)butanoate
PubChem CID63226126
Molecular FormulaC8H14F3NO4S
Molecular Weight277.26 g/mol
Exact Mass277.06
IUPAC Namemethyl 4-(3,3,3-trifluoropropylsulfamoyl)butanoate
SMILESCOC(=O)CCCS(=O)(=O)NCCC(F)(F)F
InChIInChI=1S/C8H14F3NO4S/c1-16-7(13)3-2-6-17(14,15)12-5-4-8(9,10)11/h12H,2-6H2,1H3
InChIKeyBDUHSLXJLNMSGW-UHFFFAOYSA-N
XLogP0.81
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.26
LogP ≤ 50.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(Acetylsulfamoyl)ethyl 2,2,3,3,4,4,4-heptafluorobutanoate
CID 90380821
Methyl 2-(2,2-difluoroethylsulfamoyl)acetate
CID 141238521
Methyl 4-[methyl(2,2,2-trifluoroethyl)sulfamoyl]butanoate
CID 54952486
Methyl 4-[2-(2,2,2-trifluoroethoxy)ethylsulfamoyl]butanoate
CID 55259913
Methyl 4-(2,2,2-trifluoroethylsulfamoyl)butanoate
CID 61460318
4-(3,3,3-Trifluoropropylsulfamoyl)butanoic acid
CID 63226428
4-[2-(2,2,2-Trifluoroethoxy)ethylsulfamoyl]butanoic acid
CID 63826798
Methyl 3-(4-amino-1,1,1-trifluorobutan-2-yl)sulfonylpropanoate
CID 64697429
Methyl 4-(4,4,4-trifluorobutylsulfamoyl)butanoate
CID 79041082
Methyl 4-(2,2-difluoroethylsulfamoyl)butanoate
CID 79091133
Ethyl 4-(4,4,4-trifluorobutylsulfonylamino)butanoate
CID 82902090
Ethyl 3-(4,4,4-trifluorobutylsulfonylamino)propanoate
CID 83057938

Frequently Asked Questions

What is the IUPAC name of methyl 4-(3,3,3-trifluoropropylsulfamoyl)butanoate?
The IUPAC name of methyl 4-(3,3,3-trifluoropropylsulfamoyl)butanoate (CID 63226126) is methyl 4-(3,3,3-trifluoropropylsulfamoyl)butanoate.
What is the SMILES notation for methyl 4-(3,3,3-trifluoropropylsulfamoyl)butanoate?
The canonical SMILES for methyl 4-(3,3,3-trifluoropropylsulfamoyl)butanoate is COC(=O)CCCS(=O)(=O)NCCC(F)(F)F.
What is the InChIKey of methyl 4-(3,3,3-trifluoropropylsulfamoyl)butanoate?
The InChIKey is BDUHSLXJLNMSGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14F3NO4S/c1-16-7(13)3-2-6-17(14,15)12-5-4-8(9,10)11/h12H,2-6H2,1H3.
What are the key properties of methyl 4-(3,3,3-trifluoropropylsulfamoyl)butanoate?
methyl 4-(3,3,3-trifluoropropylsulfamoyl)butanoate has a molecular weight of 277.26 g/mol, XLogP of 0.81, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(3,3,3-trifluoropropylsulfamoyl)butanoate is sourced from PubChem (CID 63226126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).