N,N-diethylethanamine;2-(2,2-dimethylpropanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonic acid

C14H26F5NO5S — CID 171925613

IUPACN,N-diethylethanamine;2-(2,2-dimethylpropanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonic acid
SMILESCC(C)(C)C(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)O.CCN(CC)CC
InChIInChI=1S/C8H11F5O5S.C6H15N/c1-6(2,3)5(14)18-4(7(9,10)11)8(12,13)19(15,16)17;1-4-7(5-2)6-3/h4H,1-3H3,(H,15,16,17);4-6H2,1-3H3
InChIKeyUJJGKNBSVYMIKC-UHFFFAOYSA-N
MW415.42 g/mol
LogP3.34
Rot. Bonds6

About N,N-diethylethanamine;2-(2,2-dimethylpropanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonic acid

N,N-diethylethanamine;2-(2,2-dimethylpropanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonic acid (PubChem CID 171925613) has the molecular formula C14H26F5NO5S and a molecular weight of 415.42 g/mol. Its IUPAC name is N,N-diethylethanamine;2-(2,2-dimethylpropanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonic acid.

Molecular Properties

Compound NameN,N-diethylethanamine;2-(2,2-dimethylpropanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonic acid
PubChem CID171925613
Molecular FormulaC14H26F5NO5S
Molecular Weight415.42 g/mol
Exact Mass415.15
IUPAC NameN,N-diethylethanamine;2-(2,2-dimethylpropanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonic acid
SMILESCC(C)(C)C(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)O.CCN(CC)CC
InChIInChI=1S/C8H11F5O5S.C6H15N/c1-6(2,3)5(14)18-4(7(9,10)11)8(12,13)19(15,16)17;1-4-7(5-2)6-3/h4H,1-3H3,(H,15,16,17);4-6H2,1-3H3
InChIKeyUJJGKNBSVYMIKC-UHFFFAOYSA-N
XLogP3.34
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.42
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N,N-diethylethanamine;2-(2,2-dimethylpropanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonic acid?
The IUPAC name of N,N-diethylethanamine;2-(2,2-dimethylpropanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonic acid (CID 171925613) is N,N-diethylethanamine;2-(2,2-dimethylpropanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonic acid.
What is the SMILES notation for N,N-diethylethanamine;2-(2,2-dimethylpropanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonic acid?
The canonical SMILES for N,N-diethylethanamine;2-(2,2-dimethylpropanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonic acid is CC(C)(C)C(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)O.CCN(CC)CC.
What is the InChIKey of N,N-diethylethanamine;2-(2,2-dimethylpropanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonic acid?
The InChIKey is UJJGKNBSVYMIKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11F5O5S.C6H15N/c1-6(2,3)5(14)18-4(7(9,10)11)8(12,13)19(15,16)17;1-4-7(5-2)6-3/h4H,1-3H3,(H,15,16,17);4-6H2,1-3H3.
What are the key properties of N,N-diethylethanamine;2-(2,2-dimethylpropanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonic acid?
N,N-diethylethanamine;2-(2,2-dimethylpropanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonic acid has a molecular weight of 415.42 g/mol, XLogP of 3.34, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethylethanamine;2-(2,2-dimethylpropanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonic acid is sourced from PubChem (CID 171925613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).