2-[2,2-difluoro-3-methyl-3-(2-methylprop-2-enoyloxy)butanoyl]oxy-1,1-difluoroethanesulfonic acid

C11H14F4O7S — CID 58352288

IUPAC2-[2,2-difluoro-3-methyl-3-(2-methylprop-2-enoyloxy)butanoyl]oxy-1,1-difluoroethanesulfonic acid
SMILESC=C(C)C(=O)OC(C)(C)C(F)(F)C(=O)OCC(F)(F)S(=O)(=O)O
InChIInChI=1S/C11H14F4O7S/c1-6(2)7(16)22-9(3,4)11(14,15)8(17)21-5-10(12,13)23(18,19)20/h1,5H2,2-4H3,(H,18,19,20)
InChIKeyVYGUITVCJOQMEF-UHFFFAOYSA-N
MW366.29 g/mol
LogP1.54
Rot. Bonds7

About 2-[2,2-difluoro-3-methyl-3-(2-methylprop-2-enoyloxy)butanoyl]oxy-1,1-difluoroethanesulfonic acid

2-[2,2-difluoro-3-methyl-3-(2-methylprop-2-enoyloxy)butanoyl]oxy-1,1-difluoroethanesulfonic acid (PubChem CID 58352288) has the molecular formula C11H14F4O7S and a molecular weight of 366.29 g/mol. Its IUPAC name is 2-[2,2-difluoro-3-methyl-3-(2-methylprop-2-enoyloxy)butanoyl]oxy-1,1-difluoroethanesulfonic acid.

Molecular Properties

Compound Name2-[2,2-difluoro-3-methyl-3-(2-methylprop-2-enoyloxy)butanoyl]oxy-1,1-difluoroethanesulfonic acid
PubChem CID58352288
Molecular FormulaC11H14F4O7S
Molecular Weight366.29 g/mol
Exact Mass366.04
IUPAC Name2-[2,2-difluoro-3-methyl-3-(2-methylprop-2-enoyloxy)butanoyl]oxy-1,1-difluoroethanesulfonic acid
SMILESC=C(C)C(=O)OC(C)(C)C(F)(F)C(=O)OCC(F)(F)S(=O)(=O)O
InChIInChI=1S/C11H14F4O7S/c1-6(2)7(16)22-9(3,4)11(14,15)8(17)21-5-10(12,13)23(18,19)20/h1,5H2,2-4H3,(H,18,19,20)
InChIKeyVYGUITVCJOQMEF-UHFFFAOYSA-N
XLogP1.54
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.29
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', '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-[2,2-difluoro-3-methyl-3-(2-methylprop-2-enoyloxy)butanoyl]oxy-1,1-difluoroethanesulfonic acid?
The IUPAC name of 2-[2,2-difluoro-3-methyl-3-(2-methylprop-2-enoyloxy)butanoyl]oxy-1,1-difluoroethanesulfonic acid (CID 58352288) is 2-[2,2-difluoro-3-methyl-3-(2-methylprop-2-enoyloxy)butanoyl]oxy-1,1-difluoroethanesulfonic acid.
What is the SMILES notation for 2-[2,2-difluoro-3-methyl-3-(2-methylprop-2-enoyloxy)butanoyl]oxy-1,1-difluoroethanesulfonic acid?
The canonical SMILES for 2-[2,2-difluoro-3-methyl-3-(2-methylprop-2-enoyloxy)butanoyl]oxy-1,1-difluoroethanesulfonic acid is C=C(C)C(=O)OC(C)(C)C(F)(F)C(=O)OCC(F)(F)S(=O)(=O)O.
What is the InChIKey of 2-[2,2-difluoro-3-methyl-3-(2-methylprop-2-enoyloxy)butanoyl]oxy-1,1-difluoroethanesulfonic acid?
The InChIKey is VYGUITVCJOQMEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F4O7S/c1-6(2)7(16)22-9(3,4)11(14,15)8(17)21-5-10(12,13)23(18,19)20/h1,5H2,2-4H3,(H,18,19,20).
What are the key properties of 2-[2,2-difluoro-3-methyl-3-(2-methylprop-2-enoyloxy)butanoyl]oxy-1,1-difluoroethanesulfonic acid?
2-[2,2-difluoro-3-methyl-3-(2-methylprop-2-enoyloxy)butanoyl]oxy-1,1-difluoroethanesulfonic acid has a molecular weight of 366.29 g/mol, XLogP of 1.54, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,2-difluoro-3-methyl-3-(2-methylprop-2-enoyloxy)butanoyl]oxy-1,1-difluoroethanesulfonic acid is sourced from PubChem (CID 58352288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).