3-(1,1,2,2,2-pentafluoroethylsulfamoyl)propyl 2,2-dimethylbutanoate

C11H18F5NO4S — CID 88575501

IUPAC3-(1,1,2,2,2-pentafluoroethylsulfamoyl)propyl 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OCCCS(=O)(=O)NC(F)(F)C(F)(F)F
InChIInChI=1S/C11H18F5NO4S/c1-4-9(2,3)8(18)21-6-5-7-22(19,20)17-11(15,16)10(12,13)14/h17H,4-7H2,1-3H3
InChIKeyXLEBNQVEJDQLGG-UHFFFAOYSA-N
MW355.33 g/mol
LogP2.43
Rot. Bonds8

About 3-(1,1,2,2,2-pentafluoroethylsulfamoyl)propyl 2,2-dimethylbutanoate

3-(1,1,2,2,2-pentafluoroethylsulfamoyl)propyl 2,2-dimethylbutanoate (PubChem CID 88575501) has the molecular formula C11H18F5NO4S and a molecular weight of 355.33 g/mol. Its IUPAC name is 3-(1,1,2,2,2-pentafluoroethylsulfamoyl)propyl 2,2-dimethylbutanoate.

Molecular Properties

Compound Name3-(1,1,2,2,2-pentafluoroethylsulfamoyl)propyl 2,2-dimethylbutanoate
PubChem CID88575501
Molecular FormulaC11H18F5NO4S
Molecular Weight355.33 g/mol
Exact Mass355.09
IUPAC Name3-(1,1,2,2,2-pentafluoroethylsulfamoyl)propyl 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OCCCS(=O)(=O)NC(F)(F)C(F)(F)F
InChIInChI=1S/C11H18F5NO4S/c1-4-9(2,3)8(18)21-6-5-7-22(19,20)17-11(15,16)10(12,13)14/h17H,4-7H2,1-3H3
InChIKeyXLEBNQVEJDQLGG-UHFFFAOYSA-N
XLogP2.43
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.33
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(1,1,2,2,2-pentafluoroethylsulfamoyl)propyl 2,2-dimethylbutanoate?
The IUPAC name of 3-(1,1,2,2,2-pentafluoroethylsulfamoyl)propyl 2,2-dimethylbutanoate (CID 88575501) is 3-(1,1,2,2,2-pentafluoroethylsulfamoyl)propyl 2,2-dimethylbutanoate.
What is the SMILES notation for 3-(1,1,2,2,2-pentafluoroethylsulfamoyl)propyl 2,2-dimethylbutanoate?
The canonical SMILES for 3-(1,1,2,2,2-pentafluoroethylsulfamoyl)propyl 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OCCCS(=O)(=O)NC(F)(F)C(F)(F)F.
What is the InChIKey of 3-(1,1,2,2,2-pentafluoroethylsulfamoyl)propyl 2,2-dimethylbutanoate?
The InChIKey is XLEBNQVEJDQLGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18F5NO4S/c1-4-9(2,3)8(18)21-6-5-7-22(19,20)17-11(15,16)10(12,13)14/h17H,4-7H2,1-3H3.
What are the key properties of 3-(1,1,2,2,2-pentafluoroethylsulfamoyl)propyl 2,2-dimethylbutanoate?
3-(1,1,2,2,2-pentafluoroethylsulfamoyl)propyl 2,2-dimethylbutanoate has a molecular weight of 355.33 g/mol, XLogP of 2.43, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,1,2,2,2-pentafluoroethylsulfamoyl)propyl 2,2-dimethylbutanoate is sourced from PubChem (CID 88575501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).