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

C15H21F10NO4S — CID 59940564

IUPAC4-(1,1,2,2,3,3,4,4,5,5-decafluoropentylsulfonylamino)butyl 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OCCCCNS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F
InChIInChI=1S/C15H21F10NO4S/c1-4-11(2,3)10(27)30-8-6-5-7-26-31(28,29)15(24,25)14(22,23)13(20,21)12(18,19)9(16)17/h9,26H,4-8H2,1-3H3
InChIKeyDJUDZXRXGOENML-UHFFFAOYSA-N
MW501.38 g/mol
LogP4.43
Rot. Bonds13

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

4-(1,1,2,2,3,3,4,4,5,5-decafluoropentylsulfonylamino)butyl 2,2-dimethylbutanoate (PubChem CID 59940564) has the molecular formula C15H21F10NO4S and a molecular weight of 501.38 g/mol. Its IUPAC name is 4-(1,1,2,2,3,3,4,4,5,5-decafluoropentylsulfonylamino)butyl 2,2-dimethylbutanoate.

Molecular Properties

Compound Name4-(1,1,2,2,3,3,4,4,5,5-decafluoropentylsulfonylamino)butyl 2,2-dimethylbutanoate
PubChem CID59940564
Molecular FormulaC15H21F10NO4S
Molecular Weight501.38 g/mol
Exact Mass501.10
IUPAC Name4-(1,1,2,2,3,3,4,4,5,5-decafluoropentylsulfonylamino)butyl 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OCCCCNS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F
InChIInChI=1S/C15H21F10NO4S/c1-4-11(2,3)10(27)30-8-6-5-7-26-31(28,29)15(24,25)14(22,23)13(20,21)12(18,19)9(16)17/h9,26H,4-8H2,1-3H3
InChIKeyDJUDZXRXGOENML-UHFFFAOYSA-N
XLogP4.43
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.38
LogP ≤ 54.43
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 4-(1,1,2,2,3,3,4,4,5,5-decafluoropentylsulfonylamino)butyl 2,2-dimethylbutanoate?
The IUPAC name of 4-(1,1,2,2,3,3,4,4,5,5-decafluoropentylsulfonylamino)butyl 2,2-dimethylbutanoate (CID 59940564) is 4-(1,1,2,2,3,3,4,4,5,5-decafluoropentylsulfonylamino)butyl 2,2-dimethylbutanoate.
What is the SMILES notation for 4-(1,1,2,2,3,3,4,4,5,5-decafluoropentylsulfonylamino)butyl 2,2-dimethylbutanoate?
The canonical SMILES for 4-(1,1,2,2,3,3,4,4,5,5-decafluoropentylsulfonylamino)butyl 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OCCCCNS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F.
What is the InChIKey of 4-(1,1,2,2,3,3,4,4,5,5-decafluoropentylsulfonylamino)butyl 2,2-dimethylbutanoate?
The InChIKey is DJUDZXRXGOENML-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21F10NO4S/c1-4-11(2,3)10(27)30-8-6-5-7-26-31(28,29)15(24,25)14(22,23)13(20,21)12(18,19)9(16)17/h9,26H,4-8H2,1-3H3.
What are the key properties of 4-(1,1,2,2,3,3,4,4,5,5-decafluoropentylsulfonylamino)butyl 2,2-dimethylbutanoate?
4-(1,1,2,2,3,3,4,4,5,5-decafluoropentylsulfonylamino)butyl 2,2-dimethylbutanoate has a molecular weight of 501.38 g/mol, XLogP of 4.43, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,1,2,2,3,3,4,4,5,5-decafluoropentylsulfonylamino)butyl 2,2-dimethylbutanoate is sourced from PubChem (CID 59940564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).