2-(1,1,2,2,3,3,4,4,5,5,6,6-dodecafluorohexylsulfonylamino)ethyl 2-methylbutanoate

C13H15F12NO4S — CID 59940565

IUPAC2-(1,1,2,2,3,3,4,4,5,5,6,6-dodecafluorohexylsulfonylamino)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
InChIInChI=1S/C13H15F12NO4S/c1-3-6(2)7(27)30-5-4-26-31(28,29)13(24,25)12(22,23)11(20,21)10(18,19)9(16,17)8(14)15/h6,8,26H,3-5H2,1-2H3
InChIKeyRNVQMUJIEGPLOF-UHFFFAOYSA-N
MW509.31 g/mol
LogP3.89
Rot. Bonds12

About 2-(1,1,2,2,3,3,4,4,5,5,6,6-dodecafluorohexylsulfonylamino)ethyl 2-methylbutanoate

2-(1,1,2,2,3,3,4,4,5,5,6,6-dodecafluorohexylsulfonylamino)ethyl 2-methylbutanoate (PubChem CID 59940565) has the molecular formula C13H15F12NO4S and a molecular weight of 509.31 g/mol. Its IUPAC name is 2-(1,1,2,2,3,3,4,4,5,5,6,6-dodecafluorohexylsulfonylamino)ethyl 2-methylbutanoate.

Molecular Properties

Compound Name2-(1,1,2,2,3,3,4,4,5,5,6,6-dodecafluorohexylsulfonylamino)ethyl 2-methylbutanoate
PubChem CID59940565
Molecular FormulaC13H15F12NO4S
Molecular Weight509.31 g/mol
Exact Mass509.05
IUPAC Name2-(1,1,2,2,3,3,4,4,5,5,6,6-dodecafluorohexylsulfonylamino)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
InChIInChI=1S/C13H15F12NO4S/c1-3-6(2)7(27)30-5-4-26-31(28,29)13(24,25)12(22,23)11(20,21)10(18,19)9(16,17)8(14)15/h6,8,26H,3-5H2,1-2H3
InChIKeyRNVQMUJIEGPLOF-UHFFFAOYSA-N
XLogP3.89
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.31
LogP ≤ 53.89
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-dodecafluorohexylsulfonylamino)ethyl 2-methylbutanoate 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-(1,1,2,2,3,3,4,4,5,5,6,6-dodecafluorohexylsulfonylamino)ethyl 2-methylbutanoate?
The IUPAC name of 2-(1,1,2,2,3,3,4,4,5,5,6,6-dodecafluorohexylsulfonylamino)ethyl 2-methylbutanoate (CID 59940565) is 2-(1,1,2,2,3,3,4,4,5,5,6,6-dodecafluorohexylsulfonylamino)ethyl 2-methylbutanoate.
What is the SMILES notation for 2-(1,1,2,2,3,3,4,4,5,5,6,6-dodecafluorohexylsulfonylamino)ethyl 2-methylbutanoate?
The canonical SMILES for 2-(1,1,2,2,3,3,4,4,5,5,6,6-dodecafluorohexylsulfonylamino)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.
What is the InChIKey of 2-(1,1,2,2,3,3,4,4,5,5,6,6-dodecafluorohexylsulfonylamino)ethyl 2-methylbutanoate?
The InChIKey is RNVQMUJIEGPLOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F12NO4S/c1-3-6(2)7(27)30-5-4-26-31(28,29)13(24,25)12(22,23)11(20,21)10(18,19)9(16,17)8(14)15/h6,8,26H,3-5H2,1-2H3.
What are the key properties of 2-(1,1,2,2,3,3,4,4,5,5,6,6-dodecafluorohexylsulfonylamino)ethyl 2-methylbutanoate?
2-(1,1,2,2,3,3,4,4,5,5,6,6-dodecafluorohexylsulfonylamino)ethyl 2-methylbutanoate has a molecular weight of 509.31 g/mol, XLogP of 3.89, 12 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-dodecafluorohexylsulfonylamino)ethyl 2-methylbutanoate is sourced from PubChem (CID 59940565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).