4-(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentylsulfonylamino)butyl 2-methylbutanoate

C14H18F11NO4S — CID 59940539

IUPAC4-(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentylsulfonylamino)butyl 2-methylbutanoate
SMILESCCC(C)C(=O)OCCCCNS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C14H18F11NO4S/c1-3-8(2)9(27)30-7-5-4-6-26-31(28,29)14(24,25)12(19,20)10(15,16)11(17,18)13(21,22)23/h8,26H,3-7H2,1-2H3
InChIKeyKVMRXMKWBGPOBW-UHFFFAOYSA-N
MW505.35 g/mol
LogP4.34
Rot. Bonds12

About 4-(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentylsulfonylamino)butyl 2-methylbutanoate

4-(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentylsulfonylamino)butyl 2-methylbutanoate (PubChem CID 59940539) has the molecular formula C14H18F11NO4S and a molecular weight of 505.35 g/mol. Its IUPAC name is 4-(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentylsulfonylamino)butyl 2-methylbutanoate.

Molecular Properties

Compound Name4-(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentylsulfonylamino)butyl 2-methylbutanoate
PubChem CID59940539
Molecular FormulaC14H18F11NO4S
Molecular Weight505.35 g/mol
Exact Mass505.08
IUPAC Name4-(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentylsulfonylamino)butyl 2-methylbutanoate
SMILESCCC(C)C(=O)OCCCCNS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C14H18F11NO4S/c1-3-8(2)9(27)30-7-5-4-6-26-31(28,29)14(24,25)12(19,20)10(15,16)11(17,18)13(21,22)23/h8,26H,3-7H2,1-2H3
InChIKeyKVMRXMKWBGPOBW-UHFFFAOYSA-N
XLogP4.34
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.35
LogP ≤ 54.34
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

2-(1,1,2,2,3,3,4,4,4-Nonafluorobutylsulfonylamino)ethyl 2-methylbutanoate
CID 23568284
2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-Tricosafluoroundecylsulfonylamino)ethyl 2-methylbutanoate
CID 59940514
2-(1,1,2,2-Tetrafluoroethylsulfonylamino)ethyl 2-methylbutanoate
CID 59940515
2-(1,1,2,2,3,3,4,4,5,5,6,6,6-Tridecafluorohexylsulfonylamino)ethyl 2,2-dimethylbutanoate
CID 59940530
2-(1,1,2,2,3,3,4,4,5,5,5-Undecafluoropentylsulfonylamino)ethyl 2-methylbutanoate
CID 59940536
2-(1,1,2,2,3,3,3-Heptafluoropropylsulfonylamino)ethyl 2-methylbutanoate
CID 59940537
2-(1,1,2,2,3,3,4,4,5,5-Decafluoropentylsulfonylamino)ethyl 2,2-dimethylbutanoate
CID 59940541
2-(1,1,2,2,2-Pentafluoroethylsulfonylamino)ethyl 2-methylbutanoate
CID 59940551
4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,20,20,21,21,21-Tritetracontafluorohenicosylsulfonylamino)butyl 2-methylbutanoate
CID 59940552
2-(1,1,2,2,3,3-Hexafluoropropylsulfonylamino)ethyl 2-methylbutanoate
CID 59940562
4-(1,1,2,2,3,3,4,4,5,5-Decafluoropentylsulfonylamino)butyl 2,2-dimethylbutanoate
CID 59940564
2-(1,1,2,2,3,3,4,4,5,5,6,6-Dodecafluorohexylsulfonylamino)ethyl 2-methylbutanoate
CID 59940565

Frequently Asked Questions

What is the IUPAC name of 4-(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentylsulfonylamino)butyl 2-methylbutanoate?
The IUPAC name of 4-(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentylsulfonylamino)butyl 2-methylbutanoate (CID 59940539) is 4-(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentylsulfonylamino)butyl 2-methylbutanoate.
What is the SMILES notation for 4-(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentylsulfonylamino)butyl 2-methylbutanoate?
The canonical SMILES for 4-(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentylsulfonylamino)butyl 2-methylbutanoate is CCC(C)C(=O)OCCCCNS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 4-(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentylsulfonylamino)butyl 2-methylbutanoate?
The InChIKey is KVMRXMKWBGPOBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F11NO4S/c1-3-8(2)9(27)30-7-5-4-6-26-31(28,29)14(24,25)12(19,20)10(15,16)11(17,18)13(21,22)23/h8,26H,3-7H2,1-2H3.
What are the key properties of 4-(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentylsulfonylamino)butyl 2-methylbutanoate?
4-(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentylsulfonylamino)butyl 2-methylbutanoate has a molecular weight of 505.35 g/mol, XLogP of 4.34, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentylsulfonylamino)butyl 2-methylbutanoate is sourced from PubChem (CID 59940539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).