2-(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentylsulfonylamino)ethyl 2-methylbutanoate

C12H14F11NO4S — CID 59940536

IUPAC2-(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentylsulfonylamino)ethyl 2-methylbutanoate
SMILESCCC(C)C(=O)OCCNS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C12H14F11NO4S/c1-3-6(2)7(25)28-5-4-24-29(26,27)12(22,23)10(17,18)8(13,14)9(15,16)11(19,20)21/h6,24H,3-5H2,1-2H3
InChIKeyCQGOPFJMZGZRMP-UHFFFAOYSA-N
MW477.29 g/mol
LogP3.56
Rot. Bonds10

About 2-(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentylsulfonylamino)ethyl 2-methylbutanoate

2-(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentylsulfonylamino)ethyl 2-methylbutanoate (PubChem CID 59940536) has the molecular formula C12H14F11NO4S and a molecular weight of 477.29 g/mol. Its IUPAC name is 2-(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentylsulfonylamino)ethyl 2-methylbutanoate.

Molecular Properties

Compound Name2-(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentylsulfonylamino)ethyl 2-methylbutanoate
PubChem CID59940536
Molecular FormulaC12H14F11NO4S
Molecular Weight477.29 g/mol
Exact Mass477.05
IUPAC Name2-(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentylsulfonylamino)ethyl 2-methylbutanoate
SMILESCCC(C)C(=O)OCCNS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C12H14F11NO4S/c1-3-6(2)7(25)28-5-4-24-29(26,27)12(22,23)10(17,18)8(13,14)9(15,16)11(19,20)21/h6,24H,3-5H2,1-2H3
InChIKeyCQGOPFJMZGZRMP-UHFFFAOYSA-N
XLogP3.56
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.29
LogP ≤ 53.56
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

2-(1,1,2,2,3,3,4,4,4-Nonafluorobutylsulfonylamino)ethyl 2-methylbutanoate
CID 23568284
2-(Trifluoromethylsulfonylamino)ethyl 2-methylbutanoate
CID 58114744
[3-Methyl-2-(trifluoromethylsulfonylamino)butyl] 2,2-dimethylbutanoate
CID 58403300
[4,4,4-Trifluoro-2-(trifluoromethylsulfonylamino)butyl] 2,2-dimethylbutanoate
CID 58403301
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
2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-Heptacosafluorotridecylsulfonylamino)ethyl 2,2-dimethylbutanoate
CID 59940527
2-(1,1,2,2,3,3,4,4,5,5,6,6,6-Tridecafluorohexylsulfonylamino)ethyl 2,2-dimethylbutanoate
CID 59940530
2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-Octadecafluorononylsulfonylamino)ethyl 2,2-dimethylbutanoate
CID 59940532
2-(1,1,2,2,3,3,3-Heptafluoropropylsulfonylamino)ethyl 2-methylbutanoate
CID 59940537

Frequently Asked Questions

What is the IUPAC name of 2-(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentylsulfonylamino)ethyl 2-methylbutanoate?
The IUPAC name of 2-(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentylsulfonylamino)ethyl 2-methylbutanoate (CID 59940536) is 2-(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentylsulfonylamino)ethyl 2-methylbutanoate.
What is the SMILES notation for 2-(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentylsulfonylamino)ethyl 2-methylbutanoate?
The canonical SMILES for 2-(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentylsulfonylamino)ethyl 2-methylbutanoate is CCC(C)C(=O)OCCNS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 2-(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentylsulfonylamino)ethyl 2-methylbutanoate?
The InChIKey is CQGOPFJMZGZRMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F11NO4S/c1-3-6(2)7(25)28-5-4-24-29(26,27)12(22,23)10(17,18)8(13,14)9(15,16)11(19,20)21/h6,24H,3-5H2,1-2H3.
What are the key properties of 2-(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentylsulfonylamino)ethyl 2-methylbutanoate?
2-(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentylsulfonylamino)ethyl 2-methylbutanoate has a molecular weight of 477.29 g/mol, XLogP of 3.56, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentylsulfonylamino)ethyl 2-methylbutanoate is sourced from PubChem (CID 59940536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).