methyl 4-(2,2,3,3-tetrafluoropropylsulfamoyl)butanoate

C8H13F4NO4S — CID 106290563

IUPACmethyl 4-(2,2,3,3-tetrafluoropropylsulfamoyl)butanoate
SMILESCOC(=O)CCCS(=O)(=O)NCC(F)(F)C(F)F
InChIInChI=1S/C8H13F4NO4S/c1-17-6(14)3-2-4-18(15,16)13-5-8(11,12)7(9)10/h7,13H,2-5H2,1H3
InChIKeyNODGYIBPWNHYMO-UHFFFAOYSA-N
MW295.25 g/mol
LogP0.76
Rot. Bonds8

About methyl 4-(2,2,3,3-tetrafluoropropylsulfamoyl)butanoate

methyl 4-(2,2,3,3-tetrafluoropropylsulfamoyl)butanoate (PubChem CID 106290563) has the molecular formula C8H13F4NO4S and a molecular weight of 295.25 g/mol. Its IUPAC name is methyl 4-(2,2,3,3-tetrafluoropropylsulfamoyl)butanoate.

Molecular Properties

Compound Namemethyl 4-(2,2,3,3-tetrafluoropropylsulfamoyl)butanoate
PubChem CID106290563
Molecular FormulaC8H13F4NO4S
Molecular Weight295.25 g/mol
Exact Mass295.05
IUPAC Namemethyl 4-(2,2,3,3-tetrafluoropropylsulfamoyl)butanoate
SMILESCOC(=O)CCCS(=O)(=O)NCC(F)(F)C(F)F
InChIInChI=1S/C8H13F4NO4S/c1-17-6(14)3-2-4-18(15,16)13-5-8(11,12)7(9)10/h7,13H,2-5H2,1H3
InChIKeyNODGYIBPWNHYMO-UHFFFAOYSA-N
XLogP0.76
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.25
LogP ≤ 50.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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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
Methyl 4-(3,3,3-trifluoropropylsulfamoyl)butanoate
CID 63226126
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
Methyl 3-(4,4,4-trifluorobutylsulfonylamino)propanoate
CID 83059111
Methyl 4-[2-(2,2-difluoroethoxy)ethylsulfamoyl]butanoate
CID 103081882
Methyl 4-(4,4,4-trifluorobutan-2-ylsulfamoyl)butanoate
CID 104854823

Frequently Asked Questions

What is the IUPAC name of methyl 4-(2,2,3,3-tetrafluoropropylsulfamoyl)butanoate?
The IUPAC name of methyl 4-(2,2,3,3-tetrafluoropropylsulfamoyl)butanoate (CID 106290563) is methyl 4-(2,2,3,3-tetrafluoropropylsulfamoyl)butanoate.
What is the SMILES notation for methyl 4-(2,2,3,3-tetrafluoropropylsulfamoyl)butanoate?
The canonical SMILES for methyl 4-(2,2,3,3-tetrafluoropropylsulfamoyl)butanoate is COC(=O)CCCS(=O)(=O)NCC(F)(F)C(F)F.
What is the InChIKey of methyl 4-(2,2,3,3-tetrafluoropropylsulfamoyl)butanoate?
The InChIKey is NODGYIBPWNHYMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13F4NO4S/c1-17-6(14)3-2-4-18(15,16)13-5-8(11,12)7(9)10/h7,13H,2-5H2,1H3.
What are the key properties of methyl 4-(2,2,3,3-tetrafluoropropylsulfamoyl)butanoate?
methyl 4-(2,2,3,3-tetrafluoropropylsulfamoyl)butanoate has a molecular weight of 295.25 g/mol, XLogP of 0.76, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2,2,3,3-tetrafluoropropylsulfamoyl)butanoate is sourced from PubChem (CID 106290563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).