4-(2-ethyl-2,3-dimethylbutanoyl)oxy-1,1,2,2-tetrafluorobutane-1-sulfonic acid

C12H20F4O5S — CID 162557513

IUPAC4-(2-ethyl-2,3-dimethylbutanoyl)oxy-1,1,2,2-tetrafluorobutane-1-sulfonic acid
SMILESCCC(C)(C(=O)OCCC(F)(F)C(F)(F)S(=O)(=O)O)C(C)C
InChIInChI=1S/C12H20F4O5S/c1-5-10(4,8(2)3)9(17)21-7-6-11(13,14)12(15,16)22(18,19)20/h8H,5-7H2,1-4H3,(H,18,19,20)
InChIKeyCMPULWCJYRTOND-UHFFFAOYSA-N
MW352.35 g/mol
LogP3.11
Rot. Bonds8

About 4-(2-ethyl-2,3-dimethylbutanoyl)oxy-1,1,2,2-tetrafluorobutane-1-sulfonic acid

4-(2-ethyl-2,3-dimethylbutanoyl)oxy-1,1,2,2-tetrafluorobutane-1-sulfonic acid (PubChem CID 162557513) has the molecular formula C12H20F4O5S and a molecular weight of 352.35 g/mol. Its IUPAC name is 4-(2-ethyl-2,3-dimethylbutanoyl)oxy-1,1,2,2-tetrafluorobutane-1-sulfonic acid.

Molecular Properties

Compound Name4-(2-ethyl-2,3-dimethylbutanoyl)oxy-1,1,2,2-tetrafluorobutane-1-sulfonic acid
PubChem CID162557513
Molecular FormulaC12H20F4O5S
Molecular Weight352.35 g/mol
Exact Mass352.10
IUPAC Name4-(2-ethyl-2,3-dimethylbutanoyl)oxy-1,1,2,2-tetrafluorobutane-1-sulfonic acid
SMILESCCC(C)(C(=O)OCCC(F)(F)C(F)(F)S(=O)(=O)O)C(C)C
InChIInChI=1S/C12H20F4O5S/c1-5-10(4,8(2)3)9(17)21-7-6-11(13,14)12(15,16)22(18,19)20/h8H,5-7H2,1-4H3,(H,18,19,20)
InChIKeyCMPULWCJYRTOND-UHFFFAOYSA-N
XLogP3.11
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.35
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-(2-ethyl-2,3-dimethylbutanoyl)oxy-1,1,2,2-tetrafluorobutane-1-sulfonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(2-ethyl-2,3-dimethylbutanoyl)oxy-1,1,2,2-tetrafluorobutane-1-sulfonic acid?
The IUPAC name of 4-(2-ethyl-2,3-dimethylbutanoyl)oxy-1,1,2,2-tetrafluorobutane-1-sulfonic acid (CID 162557513) is 4-(2-ethyl-2,3-dimethylbutanoyl)oxy-1,1,2,2-tetrafluorobutane-1-sulfonic acid.
What is the SMILES notation for 4-(2-ethyl-2,3-dimethylbutanoyl)oxy-1,1,2,2-tetrafluorobutane-1-sulfonic acid?
The canonical SMILES for 4-(2-ethyl-2,3-dimethylbutanoyl)oxy-1,1,2,2-tetrafluorobutane-1-sulfonic acid is CCC(C)(C(=O)OCCC(F)(F)C(F)(F)S(=O)(=O)O)C(C)C.
What is the InChIKey of 4-(2-ethyl-2,3-dimethylbutanoyl)oxy-1,1,2,2-tetrafluorobutane-1-sulfonic acid?
The InChIKey is CMPULWCJYRTOND-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20F4O5S/c1-5-10(4,8(2)3)9(17)21-7-6-11(13,14)12(15,16)22(18,19)20/h8H,5-7H2,1-4H3,(H,18,19,20).
What are the key properties of 4-(2-ethyl-2,3-dimethylbutanoyl)oxy-1,1,2,2-tetrafluorobutane-1-sulfonic acid?
4-(2-ethyl-2,3-dimethylbutanoyl)oxy-1,1,2,2-tetrafluorobutane-1-sulfonic acid has a molecular weight of 352.35 g/mol, XLogP of 3.11, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-ethyl-2,3-dimethylbutanoyl)oxy-1,1,2,2-tetrafluorobutane-1-sulfonic acid is sourced from PubChem (CID 162557513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).