methyl 4-(4,4,4-trifluorobutylsulfamoyl)butanoate

C9H16F3NO4S — CID 79041082

IUPACmethyl 4-(4,4,4-trifluorobutylsulfamoyl)butanoate
SMILESCOC(=O)CCCS(=O)(=O)NCCCC(F)(F)F
InChIInChI=1S/C9H16F3NO4S/c1-17-8(14)4-2-7-18(15,16)13-6-3-5-9(10,11)12/h13H,2-7H2,1H3
InChIKeySYKJATUCGJTZTH-UHFFFAOYSA-N
MW291.29 g/mol
LogP1.20
Rot. Bonds8

About methyl 4-(4,4,4-trifluorobutylsulfamoyl)butanoate

methyl 4-(4,4,4-trifluorobutylsulfamoyl)butanoate (PubChem CID 79041082) has the molecular formula C9H16F3NO4S and a molecular weight of 291.29 g/mol. Its IUPAC name is methyl 4-(4,4,4-trifluorobutylsulfamoyl)butanoate.

Molecular Properties

Compound Namemethyl 4-(4,4,4-trifluorobutylsulfamoyl)butanoate
PubChem CID79041082
Molecular FormulaC9H16F3NO4S
Molecular Weight291.29 g/mol
Exact Mass291.08
IUPAC Namemethyl 4-(4,4,4-trifluorobutylsulfamoyl)butanoate
SMILESCOC(=O)CCCS(=O)(=O)NCCCC(F)(F)F
InChIInChI=1S/C9H16F3NO4S/c1-17-8(14)4-2-7-18(15,16)13-6-3-5-9(10,11)12/h13H,2-7H2,1H3
InChIKeySYKJATUCGJTZTH-UHFFFAOYSA-N
XLogP1.20
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.29
LogP ≤ 51.20
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

Methyl 2-(2,2-difluoroethylsulfamoyl)acetate
CID 141238521
Methyl 4-[ethyl(2,2,2-trifluoroethyl)sulfamoyl]butanoate
CID 55011712
Methyl 4-[2-(2,2,2-trifluoroethoxy)ethylsulfamoyl]butanoate
CID 55259913
Methyl 4-[butyl(2,2,2-trifluoroethyl)sulfamoyl]butanoate
CID 61460174
Methyl 4-(2,2,2-trifluoroethylsulfamoyl)butanoate
CID 61460318
Methyl 4-(3,3,3-trifluoropropylsulfamoyl)butanoate
CID 63226126
Methyl 4-[methyl(3,3,3-trifluoropropyl)sulfamoyl]butanoate
CID 64431731
Methyl 3-(4-amino-1,1,1-trifluorobutan-2-yl)sulfonylpropanoate
CID 64697429
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
Methyl 6-(4,4,4-trifluorobutylsulfonylamino)hexanoate
CID 83058242

Frequently Asked Questions

What is the IUPAC name of methyl 4-(4,4,4-trifluorobutylsulfamoyl)butanoate?
The IUPAC name of methyl 4-(4,4,4-trifluorobutylsulfamoyl)butanoate (CID 79041082) is methyl 4-(4,4,4-trifluorobutylsulfamoyl)butanoate.
What is the SMILES notation for methyl 4-(4,4,4-trifluorobutylsulfamoyl)butanoate?
The canonical SMILES for methyl 4-(4,4,4-trifluorobutylsulfamoyl)butanoate is COC(=O)CCCS(=O)(=O)NCCCC(F)(F)F.
What is the InChIKey of methyl 4-(4,4,4-trifluorobutylsulfamoyl)butanoate?
The InChIKey is SYKJATUCGJTZTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16F3NO4S/c1-17-8(14)4-2-7-18(15,16)13-6-3-5-9(10,11)12/h13H,2-7H2,1H3.
What are the key properties of methyl 4-(4,4,4-trifluorobutylsulfamoyl)butanoate?
methyl 4-(4,4,4-trifluorobutylsulfamoyl)butanoate has a molecular weight of 291.29 g/mol, XLogP of 1.20, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(4,4,4-trifluorobutylsulfamoyl)butanoate is sourced from PubChem (CID 79041082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).