2-(2,2-dimethylbutanoyloxycarbamoyloxy)-1,1-difluoroethanesulfonic acid

C9H15F2NO7S — CID 118231775

IUPAC2-(2,2-dimethylbutanoyloxycarbamoyloxy)-1,1-difluoroethanesulfonic acid
SMILESCCC(C)(C)C(=O)ONC(=O)OCC(F)(F)S(=O)(=O)O
InChIInChI=1S/C9H15F2NO7S/c1-4-8(2,3)6(13)19-12-7(14)18-5-9(10,11)20(15,16)17/h4-5H2,1-3H3,(H,12,14)(H,15,16,17)
InChIKeyZVOHLYGHHZCTIG-UHFFFAOYSA-N
MW319.28 g/mol
LogP1.09
Rot. Bonds5

About 2-(2,2-dimethylbutanoyloxycarbamoyloxy)-1,1-difluoroethanesulfonic acid

2-(2,2-dimethylbutanoyloxycarbamoyloxy)-1,1-difluoroethanesulfonic acid (PubChem CID 118231775) has the molecular formula C9H15F2NO7S and a molecular weight of 319.28 g/mol. Its IUPAC name is 2-(2,2-dimethylbutanoyloxycarbamoyloxy)-1,1-difluoroethanesulfonic acid.

Molecular Properties

Compound Name2-(2,2-dimethylbutanoyloxycarbamoyloxy)-1,1-difluoroethanesulfonic acid
PubChem CID118231775
Molecular FormulaC9H15F2NO7S
Molecular Weight319.28 g/mol
Exact Mass319.05
IUPAC Name2-(2,2-dimethylbutanoyloxycarbamoyloxy)-1,1-difluoroethanesulfonic acid
SMILESCCC(C)(C)C(=O)ONC(=O)OCC(F)(F)S(=O)(=O)O
InChIInChI=1S/C9H15F2NO7S/c1-4-8(2,3)6(13)19-12-7(14)18-5-9(10,11)20(15,16)17/h4-5H2,1-3H3,(H,12,14)(H,15,16,17)
InChIKeyZVOHLYGHHZCTIG-UHFFFAOYSA-N
XLogP1.09
TPSA119.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.28
LogP ≤ 51.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-(2,2-dimethylbutanoyloxycarbamoyloxy)-1,1-difluoroethanesulfonic acid with MolForge

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

Launch Full Analysis

Related Compounds

[2-(2,2-dimethylbutanoyloxy)-1,1-difluoroethyl]sulfonyloxidanium
CID 123275050
2-[2-(2,2-dimethylbutanoyloxy)-3-oxopentan-2-yl]oxy-1,1-difluoroethanesulfonic acid
CID 163841251
disodium;2-(2,2-dimethylpropanoyloxy)-1,1-difluoroethanesulfonic acid;sulfate
CID 172748865
1,1-difluoro-2-(2,2,3,3,3-pentafluoropropanoyloxy)ethanesulfonic acid
CID 59266970
2-(2-tert-butyl-2,4-dimethylpent-3-enoyl)oxy-1,1-difluoroethanesulfonic acid
CID 89310069
1,1-difluoro-2-[(E)-pent-2-enoyl]oxyethanesulfonic acid
CID 129070614
1,1-difluoro-2-[(2-methylpropan-2-yl)oxy]ethanesulfonic acid
CID 129070340
2,2,3,3,3-pentafluoropropyl 2,2-dimethylbutanoate
CID 59693462
1,1-difluoro-2-tridecanoyloxyethanesulfonic acid
CID 129070493
2-(2-acetyloxyacetyl)oxy-1,1-difluoroethanesulfonic acid
CID 129070607
2,2,3,3,4,4,5,5,6,6,6-undecafluorohexyl 2,2-dimethylbutanoate
CID 59940556
1-ethoxy-2-fluoro-1-oxopropane-2-sulfonic acid
CID 90268260

Frequently Asked Questions

What is the IUPAC name of 2-(2,2-dimethylbutanoyloxycarbamoyloxy)-1,1-difluoroethanesulfonic acid?
The IUPAC name of 2-(2,2-dimethylbutanoyloxycarbamoyloxy)-1,1-difluoroethanesulfonic acid (CID 118231775) is 2-(2,2-dimethylbutanoyloxycarbamoyloxy)-1,1-difluoroethanesulfonic acid.
What is the SMILES notation for 2-(2,2-dimethylbutanoyloxycarbamoyloxy)-1,1-difluoroethanesulfonic acid?
The canonical SMILES for 2-(2,2-dimethylbutanoyloxycarbamoyloxy)-1,1-difluoroethanesulfonic acid is CCC(C)(C)C(=O)ONC(=O)OCC(F)(F)S(=O)(=O)O.
What is the InChIKey of 2-(2,2-dimethylbutanoyloxycarbamoyloxy)-1,1-difluoroethanesulfonic acid?
The InChIKey is ZVOHLYGHHZCTIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15F2NO7S/c1-4-8(2,3)6(13)19-12-7(14)18-5-9(10,11)20(15,16)17/h4-5H2,1-3H3,(H,12,14)(H,15,16,17).
What are the key properties of 2-(2,2-dimethylbutanoyloxycarbamoyloxy)-1,1-difluoroethanesulfonic acid?
2-(2,2-dimethylbutanoyloxycarbamoyloxy)-1,1-difluoroethanesulfonic acid has a molecular weight of 319.28 g/mol, XLogP of 1.09, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-dimethylbutanoyloxycarbamoyloxy)-1,1-difluoroethanesulfonic acid is sourced from PubChem (CID 118231775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).