2-(1,1,2,2,3,3,4,4,5,5-decafluoropentylsulfonylamino)ethyl 2,2-dimethylbutanoate

C13H17F10NO4S — CID 59940541

IUPAC2-(1,1,2,2,3,3,4,4,5,5-decafluoropentylsulfonylamino)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
InChIInChI=1S/C13H17F10NO4S/c1-4-9(2,3)8(25)28-6-5-24-29(26,27)13(22,23)12(20,21)11(18,19)10(16,17)7(14)15/h7,24H,4-6H2,1-3H3
InChIKeyYOGUBNXBURAPTJ-UHFFFAOYSA-N
MW473.33 g/mol
LogP3.65
Rot. Bonds11

About 2-(1,1,2,2,3,3,4,4,5,5-decafluoropentylsulfonylamino)ethyl 2,2-dimethylbutanoate

2-(1,1,2,2,3,3,4,4,5,5-decafluoropentylsulfonylamino)ethyl 2,2-dimethylbutanoate (PubChem CID 59940541) has the molecular formula C13H17F10NO4S and a molecular weight of 473.33 g/mol. Its IUPAC name is 2-(1,1,2,2,3,3,4,4,5,5-decafluoropentylsulfonylamino)ethyl 2,2-dimethylbutanoate.

Molecular Properties

Compound Name2-(1,1,2,2,3,3,4,4,5,5-decafluoropentylsulfonylamino)ethyl 2,2-dimethylbutanoate
PubChem CID59940541
Molecular FormulaC13H17F10NO4S
Molecular Weight473.33 g/mol
Exact Mass473.07
IUPAC Name2-(1,1,2,2,3,3,4,4,5,5-decafluoropentylsulfonylamino)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
InChIInChI=1S/C13H17F10NO4S/c1-4-9(2,3)8(25)28-6-5-24-29(26,27)13(22,23)12(20,21)11(18,19)10(16,17)7(14)15/h7,24H,4-6H2,1-3H3
InChIKeyYOGUBNXBURAPTJ-UHFFFAOYSA-N
XLogP3.65
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.33
LogP ≤ 53.65
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'}

Analyze 2-(1,1,2,2,3,3,4,4,5,5-decafluoropentylsulfonylamino)ethyl 2,2-dimethylbutanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(1,1,2,2,3,3,4,4,5,5-decafluoropentylsulfonylamino)ethyl 2,2-dimethylbutanoate?
The IUPAC name of 2-(1,1,2,2,3,3,4,4,5,5-decafluoropentylsulfonylamino)ethyl 2,2-dimethylbutanoate (CID 59940541) is 2-(1,1,2,2,3,3,4,4,5,5-decafluoropentylsulfonylamino)ethyl 2,2-dimethylbutanoate.
What is the SMILES notation for 2-(1,1,2,2,3,3,4,4,5,5-decafluoropentylsulfonylamino)ethyl 2,2-dimethylbutanoate?
The canonical SMILES for 2-(1,1,2,2,3,3,4,4,5,5-decafluoropentylsulfonylamino)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.
What is the InChIKey of 2-(1,1,2,2,3,3,4,4,5,5-decafluoropentylsulfonylamino)ethyl 2,2-dimethylbutanoate?
The InChIKey is YOGUBNXBURAPTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F10NO4S/c1-4-9(2,3)8(25)28-6-5-24-29(26,27)13(22,23)12(20,21)11(18,19)10(16,17)7(14)15/h7,24H,4-6H2,1-3H3.
What are the key properties of 2-(1,1,2,2,3,3,4,4,5,5-decafluoropentylsulfonylamino)ethyl 2,2-dimethylbutanoate?
2-(1,1,2,2,3,3,4,4,5,5-decafluoropentylsulfonylamino)ethyl 2,2-dimethylbutanoate has a molecular weight of 473.33 g/mol, XLogP of 3.65, 11 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-decafluoropentylsulfonylamino)ethyl 2,2-dimethylbutanoate is sourced from PubChem (CID 59940541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).