1,1-difluoro-2-[3-methyl-3-(2-methylprop-2-enoyloxy)butanoyl]oxyethanesulfonate

C11H15F2O7S- — CID 58352272

IUPAC1,1-difluoro-2-[3-methyl-3-(2-methylprop-2-enoyloxy)butanoyl]oxyethanesulfonate
SMILESC=C(C)C(=O)OC(C)(C)CC(=O)OCC(F)(F)S(=O)(=O)[O-]
InChIInChI=1S/C11H16F2O7S/c1-7(2)9(15)20-10(3,4)5-8(14)19-6-11(12,13)21(16,17)18/h1,5-6H2,2-4H3,(H,16,17,18)/p-1
InChIKeyJTNUEUUAMYKQHP-UHFFFAOYSA-M
MW329.30 g/mol
LogP0.96
Rot. Bonds7

About 1,1-difluoro-2-[3-methyl-3-(2-methylprop-2-enoyloxy)butanoyl]oxyethanesulfonate

1,1-difluoro-2-[3-methyl-3-(2-methylprop-2-enoyloxy)butanoyl]oxyethanesulfonate (PubChem CID 58352272) has the molecular formula C11H15F2O7S- and a molecular weight of 329.30 g/mol. Its IUPAC name is 1,1-difluoro-2-[3-methyl-3-(2-methylprop-2-enoyloxy)butanoyl]oxyethanesulfonate.

Molecular Properties

Compound Name1,1-difluoro-2-[3-methyl-3-(2-methylprop-2-enoyloxy)butanoyl]oxyethanesulfonate
PubChem CID58352272
Molecular FormulaC11H15F2O7S-
Molecular Weight329.30 g/mol
Exact Mass329.05
IUPAC Name1,1-difluoro-2-[3-methyl-3-(2-methylprop-2-enoyloxy)butanoyl]oxyethanesulfonate
SMILESC=C(C)C(=O)OC(C)(C)CC(=O)OCC(F)(F)S(=O)(=O)[O-]
InChIInChI=1S/C11H16F2O7S/c1-7(2)9(15)20-10(3,4)5-8(14)19-6-11(12,13)21(16,17)18/h1,5-6H2,2-4H3,(H,16,17,18)/p-1
InChIKeyJTNUEUUAMYKQHP-UHFFFAOYSA-M
XLogP0.96
TPSA109.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.30
LogP ≤ 50.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 1,1-difluoro-2-[3-methyl-3-(2-methylprop-2-enoyloxy)butanoyl]oxyethanesulfonate?
The IUPAC name of 1,1-difluoro-2-[3-methyl-3-(2-methylprop-2-enoyloxy)butanoyl]oxyethanesulfonate (CID 58352272) is 1,1-difluoro-2-[3-methyl-3-(2-methylprop-2-enoyloxy)butanoyl]oxyethanesulfonate.
What is the SMILES notation for 1,1-difluoro-2-[3-methyl-3-(2-methylprop-2-enoyloxy)butanoyl]oxyethanesulfonate?
The canonical SMILES for 1,1-difluoro-2-[3-methyl-3-(2-methylprop-2-enoyloxy)butanoyl]oxyethanesulfonate is C=C(C)C(=O)OC(C)(C)CC(=O)OCC(F)(F)S(=O)(=O)[O-].
What is the InChIKey of 1,1-difluoro-2-[3-methyl-3-(2-methylprop-2-enoyloxy)butanoyl]oxyethanesulfonate?
The InChIKey is JTNUEUUAMYKQHP-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H16F2O7S/c1-7(2)9(15)20-10(3,4)5-8(14)19-6-11(12,13)21(16,17)18/h1,5-6H2,2-4H3,(H,16,17,18)/p-1.
What are the key properties of 1,1-difluoro-2-[3-methyl-3-(2-methylprop-2-enoyloxy)butanoyl]oxyethanesulfonate?
1,1-difluoro-2-[3-methyl-3-(2-methylprop-2-enoyloxy)butanoyl]oxyethanesulfonate has a molecular weight of 329.30 g/mol, XLogP of 0.96, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoro-2-[3-methyl-3-(2-methylprop-2-enoyloxy)butanoyl]oxyethanesulfonate is sourced from PubChem (CID 58352272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).