2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonylamino)ethyl 2,2-dimethylbutanoate

C14H16F13NO4S — CID 59940530

IUPAC2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonylamino)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)F
InChIInChI=1S/C14H16F13NO4S/c1-4-8(2,3)7(29)32-6-5-28-33(30,31)14(26,27)12(21,22)10(17,18)9(15,16)11(19,20)13(23,24)25/h28H,4-6H2,1-3H3
InChIKeyBDNRUICLKMSXDC-UHFFFAOYSA-N
MW541.33 g/mol
LogP4.58
Rot. Bonds11

About 2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonylamino)ethyl 2,2-dimethylbutanoate

2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonylamino)ethyl 2,2-dimethylbutanoate (PubChem CID 59940530) has the molecular formula C14H16F13NO4S and a molecular weight of 541.33 g/mol. Its IUPAC name is 2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonylamino)ethyl 2,2-dimethylbutanoate.

Molecular Properties

Compound Name2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonylamino)ethyl 2,2-dimethylbutanoate
PubChem CID59940530
Molecular FormulaC14H16F13NO4S
Molecular Weight541.33 g/mol
Exact Mass541.06
IUPAC Name2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonylamino)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)F
InChIInChI=1S/C14H16F13NO4S/c1-4-8(2,3)7(29)32-6-5-28-33(30,31)14(26,27)12(21,22)10(17,18)9(15,16)11(19,20)13(23,24)25/h28H,4-6H2,1-3H3
InChIKeyBDNRUICLKMSXDC-UHFFFAOYSA-N
XLogP4.58
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.33
LogP ≤ 54.58
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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Frequently Asked Questions

What is the IUPAC name of 2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonylamino)ethyl 2,2-dimethylbutanoate?
The IUPAC name of 2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonylamino)ethyl 2,2-dimethylbutanoate (CID 59940530) is 2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonylamino)ethyl 2,2-dimethylbutanoate.
What is the SMILES notation for 2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonylamino)ethyl 2,2-dimethylbutanoate?
The canonical SMILES for 2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonylamino)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)F.
What is the InChIKey of 2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonylamino)ethyl 2,2-dimethylbutanoate?
The InChIKey is BDNRUICLKMSXDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F13NO4S/c1-4-8(2,3)7(29)32-6-5-28-33(30,31)14(26,27)12(21,22)10(17,18)9(15,16)11(19,20)13(23,24)25/h28H,4-6H2,1-3H3.
What are the key properties of 2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonylamino)ethyl 2,2-dimethylbutanoate?
2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonylamino)ethyl 2,2-dimethylbutanoate has a molecular weight of 541.33 g/mol, XLogP of 4.58, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonylamino)ethyl 2,2-dimethylbutanoate is sourced from PubChem (CID 59940530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).