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

C11H17F2O7S- — CID 58031007

IUPAC2-[3-(2,2-dimethylbutanoyloxy)propoxy]-1,1-difluoro-2-oxoethanesulfonate
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)/p-1
InChIKeyAXXQKAARFIWBDG-UHFFFAOYSA-M
MW331.31 g/mol
LogP1.04
Rot. Bonds8

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

2-[3-(2,2-dimethylbutanoyloxy)propoxy]-1,1-difluoro-2-oxoethanesulfonate (PubChem CID 58031007) has the molecular formula C11H17F2O7S- and a molecular weight of 331.31 g/mol. Its IUPAC name is 2-[3-(2,2-dimethylbutanoyloxy)propoxy]-1,1-difluoro-2-oxoethanesulfonate.

Molecular Properties

Compound Name2-[3-(2,2-dimethylbutanoyloxy)propoxy]-1,1-difluoro-2-oxoethanesulfonate
PubChem CID58031007
Molecular FormulaC11H17F2O7S-
Molecular Weight331.31 g/mol
Exact Mass331.07
IUPAC Name2-[3-(2,2-dimethylbutanoyloxy)propoxy]-1,1-difluoro-2-oxoethanesulfonate
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)/p-1
InChIKeyAXXQKAARFIWBDG-UHFFFAOYSA-M
XLogP1.04
TPSA109.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.31
LogP ≤ 51.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-oxoethanesulfonate?
The IUPAC name of 2-[3-(2,2-dimethylbutanoyloxy)propoxy]-1,1-difluoro-2-oxoethanesulfonate (CID 58031007) is 2-[3-(2,2-dimethylbutanoyloxy)propoxy]-1,1-difluoro-2-oxoethanesulfonate.
What is the SMILES notation for 2-[3-(2,2-dimethylbutanoyloxy)propoxy]-1,1-difluoro-2-oxoethanesulfonate?
The canonical SMILES for 2-[3-(2,2-dimethylbutanoyloxy)propoxy]-1,1-difluoro-2-oxoethanesulfonate 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-oxoethanesulfonate?
The InChIKey is AXXQKAARFIWBDG-UHFFFAOYSA-M. 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)/p-1.
What are the key properties of 2-[3-(2,2-dimethylbutanoyloxy)propoxy]-1,1-difluoro-2-oxoethanesulfonate?
2-[3-(2,2-dimethylbutanoyloxy)propoxy]-1,1-difluoro-2-oxoethanesulfonate has a molecular weight of 331.31 g/mol, XLogP of 1.04, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2,2-dimethylbutanoyloxy)propoxy]-1,1-difluoro-2-oxoethanesulfonate is sourced from PubChem (CID 58031007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).