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

C21H16F27NO4S — CID 59940527

IUPAC2-(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
SMILESCCC(C)(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)C(F)(F)C(F)(F)F
InChIInChI=1S/C21H16F27NO4S/c1-4-8(2,3)7(50)53-6-5-49-54(51,52)21(47,48)19(42,43)17(38,39)15(34,35)13(30,31)11(26,27)9(22,23)10(24,25)12(28,29)14(32,33)16(36,37)18(40,41)20(44,45)46/h49H,4-6H2,1-3H3
InChIKeyWSWXQCFQPVVLKD-UHFFFAOYSA-N
MW891.37 g/mol
LogP9.03
Rot. Bonds18

About 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

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 (PubChem CID 59940527) has the molecular formula C21H16F27NO4S and a molecular weight of 891.37 g/mol. Its IUPAC name is 2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-heptacosafluorotridecylsulfonylamino)ethyl 2,2-dimethylbutanoate.

Molecular Properties

Compound Name2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-heptacosafluorotridecylsulfonylamino)ethyl 2,2-dimethylbutanoate
PubChem CID59940527
Molecular FormulaC21H16F27NO4S
Molecular Weight891.37 g/mol
Exact Mass891.04
IUPAC Name2-(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
SMILESCCC(C)(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)C(F)(F)C(F)(F)F
InChIInChI=1S/C21H16F27NO4S/c1-4-8(2,3)7(50)53-6-5-49-54(51,52)21(47,48)19(42,43)17(38,39)15(34,35)13(30,31)11(26,27)9(22,23)10(24,25)12(28,29)14(32,33)16(36,37)18(40,41)20(44,45)46/h49H,4-6H2,1-3H3
InChIKeyWSWXQCFQPVVLKD-UHFFFAOYSA-N
XLogP9.03
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500891.37
LogP ≤ 59.03
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'}

Analyze 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 with MolForge

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Related Compounds

2-(1,1,2,2,3,3,4,4,4-Nonafluorobutylsulfonylamino)ethyl 2-methylbutanoate
CID 23568284
[4,4,4-Trifluoro-2-(trifluoromethylsulfonylamino)butyl] 2,2-dimethylbutanoate
CID 58403301
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
8-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,19-Nonatriacontafluorononadecylsulfonylamino)octyl 2,2-dimethylbutanoate
CID 59940525
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
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-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-heptacosafluorotridecylsulfonylamino)ethyl 2,2-dimethylbutanoate?
The IUPAC name of 2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-heptacosafluorotridecylsulfonylamino)ethyl 2,2-dimethylbutanoate (CID 59940527) is 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.
What is the SMILES notation for 2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-heptacosafluorotridecylsulfonylamino)ethyl 2,2-dimethylbutanoate?
The canonical SMILES for 2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-heptacosafluorotridecylsulfonylamino)ethyl 2,2-dimethylbutanoate is CCC(C)(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)C(F)(F)C(F)(F)F.
What is the InChIKey of 2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-heptacosafluorotridecylsulfonylamino)ethyl 2,2-dimethylbutanoate?
The InChIKey is WSWXQCFQPVVLKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F27NO4S/c1-4-8(2,3)7(50)53-6-5-49-54(51,52)21(47,48)19(42,43)17(38,39)15(34,35)13(30,31)11(26,27)9(22,23)10(24,25)12(28,29)14(32,33)16(36,37)18(40,41)20(44,45)46/h49H,4-6H2,1-3H3.
What are the key properties of 2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-heptacosafluorotridecylsulfonylamino)ethyl 2,2-dimethylbutanoate?
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 has a molecular weight of 891.37 g/mol, XLogP of 9.03, 18 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-heptacosafluorotridecylsulfonylamino)ethyl 2,2-dimethylbutanoate is sourced from PubChem (CID 59940527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).