2-(1,1,2,2-tetrafluoroethylsulfonylamino)ethyl 2-methylbutanoate

C9H15F4NO4S — CID 59940515

IUPAC2-(1,1,2,2-tetrafluoroethylsulfonylamino)ethyl 2-methylbutanoate
SMILESCCC(C)C(=O)OCCNS(=O)(=O)C(F)(F)C(F)F
InChIInChI=1S/C9H15F4NO4S/c1-3-6(2)7(15)18-5-4-14-19(16,17)9(12,13)8(10)11/h6,8,14H,3-5H2,1-2H3
InChIKeyBDIPNKGLBALOTL-UHFFFAOYSA-N
MW309.28 g/mol
LogP1.35
Rot. Bonds8

About 2-(1,1,2,2-tetrafluoroethylsulfonylamino)ethyl 2-methylbutanoate

2-(1,1,2,2-tetrafluoroethylsulfonylamino)ethyl 2-methylbutanoate (PubChem CID 59940515) has the molecular formula C9H15F4NO4S and a molecular weight of 309.28 g/mol. Its IUPAC name is 2-(1,1,2,2-tetrafluoroethylsulfonylamino)ethyl 2-methylbutanoate.

Molecular Properties

Compound Name2-(1,1,2,2-tetrafluoroethylsulfonylamino)ethyl 2-methylbutanoate
PubChem CID59940515
Molecular FormulaC9H15F4NO4S
Molecular Weight309.28 g/mol
Exact Mass309.07
IUPAC Name2-(1,1,2,2-tetrafluoroethylsulfonylamino)ethyl 2-methylbutanoate
SMILESCCC(C)C(=O)OCCNS(=O)(=O)C(F)(F)C(F)F
InChIInChI=1S/C9H15F4NO4S/c1-3-6(2)7(15)18-5-4-14-19(16,17)9(12,13)8(10)11/h6,8,14H,3-5H2,1-2H3
InChIKeyBDIPNKGLBALOTL-UHFFFAOYSA-N
XLogP1.35
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.28
LogP ≤ 51.35
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

CID 23236627
CID 23236627
CID 23568284
CID 23568284
CID 58114744
CID 58114744
CID 58403296
CID 58403296
CID 58403300
CID 58403300
CID 58403301
CID 58403301
CID 58403304
CID 58403304
CID 58403306
CID 58403306
CID 59086932
CID 59086932
CID 59211724
CID 59211724
CID 59940514
CID 59940514
CID 59940527
CID 59940527

Frequently Asked Questions

What is the IUPAC name of 2-(1,1,2,2-tetrafluoroethylsulfonylamino)ethyl 2-methylbutanoate?
The IUPAC name of 2-(1,1,2,2-tetrafluoroethylsulfonylamino)ethyl 2-methylbutanoate (CID 59940515) is 2-(1,1,2,2-tetrafluoroethylsulfonylamino)ethyl 2-methylbutanoate.
What is the SMILES notation for 2-(1,1,2,2-tetrafluoroethylsulfonylamino)ethyl 2-methylbutanoate?
The canonical SMILES for 2-(1,1,2,2-tetrafluoroethylsulfonylamino)ethyl 2-methylbutanoate is CCC(C)C(=O)OCCNS(=O)(=O)C(F)(F)C(F)F.
What is the InChIKey of 2-(1,1,2,2-tetrafluoroethylsulfonylamino)ethyl 2-methylbutanoate?
The InChIKey is BDIPNKGLBALOTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15F4NO4S/c1-3-6(2)7(15)18-5-4-14-19(16,17)9(12,13)8(10)11/h6,8,14H,3-5H2,1-2H3.
What are the key properties of 2-(1,1,2,2-tetrafluoroethylsulfonylamino)ethyl 2-methylbutanoate?
2-(1,1,2,2-tetrafluoroethylsulfonylamino)ethyl 2-methylbutanoate has a molecular weight of 309.28 g/mol, XLogP of 1.35, 8 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-tetrafluoroethylsulfonylamino)ethyl 2-methylbutanoate is sourced from PubChem (CID 59940515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).