2-(2-tert-butyl-4,4-dimethylpentanoyl)oxy-1,1-difluoroethanesulfonic acid

C13H24F2O5S — CID 126704487

IUPAC2-(2-tert-butyl-4,4-dimethylpentanoyl)oxy-1,1-difluoroethanesulfonic acid
SMILESCC(C)(C)CC(C(=O)OCC(F)(F)S(=O)(=O)O)C(C)(C)C
InChIInChI=1S/C13H24F2O5S/c1-11(2,3)7-9(12(4,5)6)10(16)20-8-13(14,15)21(17,18)19/h9H,7-8H2,1-6H3,(H,17,18,19)
InChIKeyAONIOPOYTLIFEQ-UHFFFAOYSA-N
MW330.39 g/mol
LogP3.11
Rot. Bonds5

About 2-(2-tert-butyl-4,4-dimethylpentanoyl)oxy-1,1-difluoroethanesulfonic acid

2-(2-tert-butyl-4,4-dimethylpentanoyl)oxy-1,1-difluoroethanesulfonic acid (PubChem CID 126704487) has the molecular formula C13H24F2O5S and a molecular weight of 330.39 g/mol. Its IUPAC name is 2-(2-tert-butyl-4,4-dimethylpentanoyl)oxy-1,1-difluoroethanesulfonic acid.

Molecular Properties

Compound Name2-(2-tert-butyl-4,4-dimethylpentanoyl)oxy-1,1-difluoroethanesulfonic acid
PubChem CID126704487
Molecular FormulaC13H24F2O5S
Molecular Weight330.39 g/mol
Exact Mass330.13
IUPAC Name2-(2-tert-butyl-4,4-dimethylpentanoyl)oxy-1,1-difluoroethanesulfonic acid
SMILESCC(C)(C)CC(C(=O)OCC(F)(F)S(=O)(=O)O)C(C)(C)C
InChIInChI=1S/C13H24F2O5S/c1-11(2,3)7-9(12(4,5)6)10(16)20-8-13(14,15)21(17,18)19/h9H,7-8H2,1-6H3,(H,17,18,19)
InChIKeyAONIOPOYTLIFEQ-UHFFFAOYSA-N
XLogP3.11
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.39
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 2-(2-tert-butyl-4,4-dimethylpentanoyl)oxy-1,1-difluoroethanesulfonic acid?
The IUPAC name of 2-(2-tert-butyl-4,4-dimethylpentanoyl)oxy-1,1-difluoroethanesulfonic acid (CID 126704487) is 2-(2-tert-butyl-4,4-dimethylpentanoyl)oxy-1,1-difluoroethanesulfonic acid.
What is the SMILES notation for 2-(2-tert-butyl-4,4-dimethylpentanoyl)oxy-1,1-difluoroethanesulfonic acid?
The canonical SMILES for 2-(2-tert-butyl-4,4-dimethylpentanoyl)oxy-1,1-difluoroethanesulfonic acid is CC(C)(C)CC(C(=O)OCC(F)(F)S(=O)(=O)O)C(C)(C)C.
What is the InChIKey of 2-(2-tert-butyl-4,4-dimethylpentanoyl)oxy-1,1-difluoroethanesulfonic acid?
The InChIKey is AONIOPOYTLIFEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24F2O5S/c1-11(2,3)7-9(12(4,5)6)10(16)20-8-13(14,15)21(17,18)19/h9H,7-8H2,1-6H3,(H,17,18,19).
What are the key properties of 2-(2-tert-butyl-4,4-dimethylpentanoyl)oxy-1,1-difluoroethanesulfonic acid?
2-(2-tert-butyl-4,4-dimethylpentanoyl)oxy-1,1-difluoroethanesulfonic acid has a molecular weight of 330.39 g/mol, XLogP of 3.11, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-tert-butyl-4,4-dimethylpentanoyl)oxy-1,1-difluoroethanesulfonic acid is sourced from PubChem (CID 126704487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).