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

C11H16F2O7S — CID 58352273

IUPAC1,1-difluoro-2-[3-methyl-3-(2-methylprop-2-enoyloxy)butanoyl]oxyethanesulfonic acid
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)
InChIKeyJTNUEUUAMYKQHP-UHFFFAOYSA-N
MW330.31 g/mol
LogP1.30
Rot. Bonds7

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

1,1-difluoro-2-[3-methyl-3-(2-methylprop-2-enoyloxy)butanoyl]oxyethanesulfonic acid (PubChem CID 58352273) has the molecular formula C11H16F2O7S and a molecular weight of 330.31 g/mol. Its IUPAC name is 1,1-difluoro-2-[3-methyl-3-(2-methylprop-2-enoyloxy)butanoyl]oxyethanesulfonic acid.

Molecular Properties

Compound Name1,1-difluoro-2-[3-methyl-3-(2-methylprop-2-enoyloxy)butanoyl]oxyethanesulfonic acid
PubChem CID58352273
Molecular FormulaC11H16F2O7S
Molecular Weight330.31 g/mol
Exact Mass330.06
IUPAC Name1,1-difluoro-2-[3-methyl-3-(2-methylprop-2-enoyloxy)butanoyl]oxyethanesulfonic acid
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)
InChIKeyJTNUEUUAMYKQHP-UHFFFAOYSA-N
XLogP1.30
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.31
LogP ≤ 51.30
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 1,1-difluoro-2-[3-methyl-3-(2-methylprop-2-enoyloxy)butanoyl]oxyethanesulfonic acid?
The IUPAC name of 1,1-difluoro-2-[3-methyl-3-(2-methylprop-2-enoyloxy)butanoyl]oxyethanesulfonic acid (CID 58352273) is 1,1-difluoro-2-[3-methyl-3-(2-methylprop-2-enoyloxy)butanoyl]oxyethanesulfonic acid.
What is the SMILES notation for 1,1-difluoro-2-[3-methyl-3-(2-methylprop-2-enoyloxy)butanoyl]oxyethanesulfonic acid?
The canonical SMILES for 1,1-difluoro-2-[3-methyl-3-(2-methylprop-2-enoyloxy)butanoyl]oxyethanesulfonic acid 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]oxyethanesulfonic acid?
The InChIKey is JTNUEUUAMYKQHP-UHFFFAOYSA-N. 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).
What are the key properties of 1,1-difluoro-2-[3-methyl-3-(2-methylprop-2-enoyloxy)butanoyl]oxyethanesulfonic acid?
1,1-difluoro-2-[3-methyl-3-(2-methylprop-2-enoyloxy)butanoyl]oxyethanesulfonic acid has a molecular weight of 330.31 g/mol, XLogP of 1.30, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoro-2-[3-methyl-3-(2-methylprop-2-enoyloxy)butanoyl]oxyethanesulfonic acid is sourced from PubChem (CID 58352273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).