2-[3-(2,2-dimethylbutanoyloxy)propoxy]-1,1-difluoro-2-oxoethanesulfonic acid

C11H18F2O7S — CID 58031008

IUPAC2-[3-(2,2-dimethylbutanoyloxy)propoxy]-1,1-difluoro-2-oxoethanesulfonic acid
SMILESCCC(C)(C)C(=O)OCCCOC(=O)C(F)(F)S(=O)(=O)O
InChIInChI=1S/C11H18F2O7S/c1-4-10(2,3)8(14)19-6-5-7-20-9(15)11(12,13)21(16,17)18/h4-7H2,1-3H3,(H,16,17,18)
InChIKeyAXXQKAARFIWBDG-UHFFFAOYSA-N
MW332.32 g/mol
LogP1.38
Rot. Bonds8

About 2-[3-(2,2-dimethylbutanoyloxy)propoxy]-1,1-difluoro-2-oxoethanesulfonic acid

2-[3-(2,2-dimethylbutanoyloxy)propoxy]-1,1-difluoro-2-oxoethanesulfonic acid (PubChem CID 58031008) has the molecular formula C11H18F2O7S and a molecular weight of 332.32 g/mol. Its IUPAC name is 2-[3-(2,2-dimethylbutanoyloxy)propoxy]-1,1-difluoro-2-oxoethanesulfonic acid.

Molecular Properties

Compound Name2-[3-(2,2-dimethylbutanoyloxy)propoxy]-1,1-difluoro-2-oxoethanesulfonic acid
PubChem CID58031008
Molecular FormulaC11H18F2O7S
Molecular Weight332.32 g/mol
Exact Mass332.07
IUPAC Name2-[3-(2,2-dimethylbutanoyloxy)propoxy]-1,1-difluoro-2-oxoethanesulfonic acid
SMILESCCC(C)(C)C(=O)OCCCOC(=O)C(F)(F)S(=O)(=O)O
InChIInChI=1S/C11H18F2O7S/c1-4-10(2,3)8(14)19-6-5-7-20-9(15)11(12,13)21(16,17)18/h4-7H2,1-3H3,(H,16,17,18)
InChIKeyAXXQKAARFIWBDG-UHFFFAOYSA-N
XLogP1.38
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.32
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(2,2-dimethylbutanoyloxy)propoxy]-1,1-difluoro-2-oxoethanesulfonic acid?
The IUPAC name of 2-[3-(2,2-dimethylbutanoyloxy)propoxy]-1,1-difluoro-2-oxoethanesulfonic acid (CID 58031008) is 2-[3-(2,2-dimethylbutanoyloxy)propoxy]-1,1-difluoro-2-oxoethanesulfonic acid.
What is the SMILES notation for 2-[3-(2,2-dimethylbutanoyloxy)propoxy]-1,1-difluoro-2-oxoethanesulfonic acid?
The canonical SMILES for 2-[3-(2,2-dimethylbutanoyloxy)propoxy]-1,1-difluoro-2-oxoethanesulfonic acid is CCC(C)(C)C(=O)OCCCOC(=O)C(F)(F)S(=O)(=O)O.
What is the InChIKey of 2-[3-(2,2-dimethylbutanoyloxy)propoxy]-1,1-difluoro-2-oxoethanesulfonic acid?
The InChIKey is AXXQKAARFIWBDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18F2O7S/c1-4-10(2,3)8(14)19-6-5-7-20-9(15)11(12,13)21(16,17)18/h4-7H2,1-3H3,(H,16,17,18).
What are the key properties of 2-[3-(2,2-dimethylbutanoyloxy)propoxy]-1,1-difluoro-2-oxoethanesulfonic acid?
2-[3-(2,2-dimethylbutanoyloxy)propoxy]-1,1-difluoro-2-oxoethanesulfonic acid has a molecular weight of 332.32 g/mol, XLogP of 1.38, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2,2-dimethylbutanoyloxy)propoxy]-1,1-difluoro-2-oxoethanesulfonic acid is sourced from PubChem (CID 58031008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).