2-(1,1,2,2,2-pentafluoroethylsulfonylamino)ethyl 2-methylbutanoate

C9H14F5NO4S — CID 59940551

IUPAC2-(1,1,2,2,2-pentafluoroethylsulfonylamino)ethyl 2-methylbutanoate
SMILESCCC(C)C(=O)OCCNS(=O)(=O)C(F)(F)C(F)(F)F
InChIInChI=1S/C9H14F5NO4S/c1-3-6(2)7(16)19-5-4-15-20(17,18)9(13,14)8(10,11)12/h6,15H,3-5H2,1-2H3
InChIKeyLCTOPVGQSXFCGX-UHFFFAOYSA-N
MW327.27 g/mol
LogP1.65
Rot. Bonds7

About 2-(1,1,2,2,2-pentafluoroethylsulfonylamino)ethyl 2-methylbutanoate

2-(1,1,2,2,2-pentafluoroethylsulfonylamino)ethyl 2-methylbutanoate (PubChem CID 59940551) has the molecular formula C9H14F5NO4S and a molecular weight of 327.27 g/mol. Its IUPAC name is 2-(1,1,2,2,2-pentafluoroethylsulfonylamino)ethyl 2-methylbutanoate.

Molecular Properties

Compound Name2-(1,1,2,2,2-pentafluoroethylsulfonylamino)ethyl 2-methylbutanoate
PubChem CID59940551
Molecular FormulaC9H14F5NO4S
Molecular Weight327.27 g/mol
Exact Mass327.06
IUPAC Name2-(1,1,2,2,2-pentafluoroethylsulfonylamino)ethyl 2-methylbutanoate
SMILESCCC(C)C(=O)OCCNS(=O)(=O)C(F)(F)C(F)(F)F
InChIInChI=1S/C9H14F5NO4S/c1-3-6(2)7(16)19-5-4-15-20(17,18)9(13,14)8(10,11)12/h6,15H,3-5H2,1-2H3
InChIKeyLCTOPVGQSXFCGX-UHFFFAOYSA-N
XLogP1.65
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.27
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Ethyl 2-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonylamino)acetate
CID 23236627
2-(1,1,2,2,3,3,4,4,4-Nonafluorobutylsulfonylamino)ethyl 2-methylbutanoate
CID 23568284
2-(Trifluoromethylsulfonylamino)ethyl 2-methylbutanoate
CID 58114744
1-(Trifluoromethylsulfonylamino)propan-2-yl 2,2-dimethylbutanoate
CID 58403296
[3-Methyl-2-(trifluoromethylsulfonylamino)butyl] 2,2-dimethylbutanoate
CID 58403300
[4,4,4-Trifluoro-2-(trifluoromethylsulfonylamino)butyl] 2,2-dimethylbutanoate
CID 58403301
2-(Trifluoromethylsulfonylamino)propyl 2,2-dimethylbutanoate
CID 58403304
2-(Trifluoromethylsulfonylamino)butyl 2,2-dimethylbutanoate
CID 58403306
1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-Heptadecafluorooctylsulfonyl-[2-(2-methylbutanoyloxy)ethyl]azanide;praseodymium
CID 59086932
2-(Trifluoromethylsulfonylamino)ethyl 2,2-dimethylbutanoate
CID 59211724
2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-Tricosafluoroundecylsulfonylamino)ethyl 2-methylbutanoate
CID 59940514
2-(1,1,2,2-Tetrafluoroethylsulfonylamino)ethyl 2-methylbutanoate
CID 59940515

Frequently Asked Questions

What is the IUPAC name of 2-(1,1,2,2,2-pentafluoroethylsulfonylamino)ethyl 2-methylbutanoate?
The IUPAC name of 2-(1,1,2,2,2-pentafluoroethylsulfonylamino)ethyl 2-methylbutanoate (CID 59940551) is 2-(1,1,2,2,2-pentafluoroethylsulfonylamino)ethyl 2-methylbutanoate.
What is the SMILES notation for 2-(1,1,2,2,2-pentafluoroethylsulfonylamino)ethyl 2-methylbutanoate?
The canonical SMILES for 2-(1,1,2,2,2-pentafluoroethylsulfonylamino)ethyl 2-methylbutanoate is CCC(C)C(=O)OCCNS(=O)(=O)C(F)(F)C(F)(F)F.
What is the InChIKey of 2-(1,1,2,2,2-pentafluoroethylsulfonylamino)ethyl 2-methylbutanoate?
The InChIKey is LCTOPVGQSXFCGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F5NO4S/c1-3-6(2)7(16)19-5-4-15-20(17,18)9(13,14)8(10,11)12/h6,15H,3-5H2,1-2H3.
What are the key properties of 2-(1,1,2,2,2-pentafluoroethylsulfonylamino)ethyl 2-methylbutanoate?
2-(1,1,2,2,2-pentafluoroethylsulfonylamino)ethyl 2-methylbutanoate has a molecular weight of 327.27 g/mol, XLogP of 1.65, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1,2,2,2-pentafluoroethylsulfonylamino)ethyl 2-methylbutanoate is sourced from PubChem (CID 59940551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).