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

C18H14F23NO4S — CID 59940514

IUPAC2-(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
SMILESCCC(C)C(=O)OCCNS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C18H14F23NO4S/c1-3-6(2)7(43)46-5-4-42-47(44,45)18(40,41)16(35,36)14(31,32)12(27,28)10(23,24)8(19,20)9(21,22)11(25,26)13(29,30)15(33,34)17(37,38)39/h6,42H,3-5H2,1-2H3
InChIKeyJVSGSDLSPWIGDB-UHFFFAOYSA-N
MW777.33 g/mol
LogP7.37
Rot. Bonds16

About 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

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 (PubChem CID 59940514) has the molecular formula C18H14F23NO4S and a molecular weight of 777.33 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-(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
PubChem CID59940514
Molecular FormulaC18H14F23NO4S
Molecular Weight777.33 g/mol
Exact Mass777.03
IUPAC Name2-(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
SMILESCCC(C)C(=O)OCCNS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C18H14F23NO4S/c1-3-6(2)7(43)46-5-4-42-47(44,45)18(40,41)16(35,36)14(31,32)12(27,28)10(23,24)8(19,20)9(21,22)11(25,26)13(29,30)15(33,34)17(37,38)39/h6,42H,3-5H2,1-2H3
InChIKeyJVSGSDLSPWIGDB-UHFFFAOYSA-N
XLogP7.37
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500777.33
LogP ≤ 57.37
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
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-(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-(1,1,2,2,3,3,4,4,5,5,5-Undecafluoropentylsulfonylamino)ethyl 2-methylbutanoate
CID 59940536
2-(1,1,2,2,3,3,3-Heptafluoropropylsulfonylamino)ethyl 2-methylbutanoate
CID 59940537
4-(1,1,2,2,3,3,4,4,5,5,5-Undecafluoropentylsulfonylamino)butyl 2-methylbutanoate
CID 59940539
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 2,2-dimethylbutanoate
CID 59940540
2-(1,1,2,2,3,3,4,4,5,5-Decafluoropentylsulfonylamino)ethyl 2,2-dimethylbutanoate
CID 59940541

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCC(C)C(=O)OCCNS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-tricosafluoroundecylsulfonylamino)ethyl 2-methylbutanoate?
The InChIKey is JVSGSDLSPWIGDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F23NO4S/c1-3-6(2)7(43)46-5-4-42-47(44,45)18(40,41)16(35,36)14(31,32)12(27,28)10(23,24)8(19,20)9(21,22)11(25,26)13(29,30)15(33,34)17(37,38)39/h6,42H,3-5H2,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 777.33 g/mol, XLogP of 7.37, 16 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-tricosafluoroundecylsulfonylamino)ethyl 2-methylbutanoate is sourced from PubChem (CID 59940514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).