1,1-difluoro-2-[2,2,4,4,4-pentafluoro-3-(2-methylprop-2-enoyloxy)butanoyl]oxyethanesulfonic acid

C10H9F7O7S — CID 58352286

IUPAC1,1-difluoro-2-[2,2,4,4,4-pentafluoro-3-(2-methylprop-2-enoyloxy)butanoyl]oxyethanesulfonic acid
SMILESC=C(C)C(=O)OC(C(F)(F)F)C(F)(F)C(=O)OCC(F)(F)S(=O)(=O)O
InChIInChI=1S/C10H9F7O7S/c1-4(2)5(18)24-6(10(15,16)17)9(13,14)7(19)23-3-8(11,12)25(20,21)22/h6H,1,3H2,2H3,(H,20,21,22)
InChIKeyTZYUFESSIRNBDK-UHFFFAOYSA-N
MW406.23 g/mol
LogP1.70
Rot. Bonds7

About 1,1-difluoro-2-[2,2,4,4,4-pentafluoro-3-(2-methylprop-2-enoyloxy)butanoyl]oxyethanesulfonic acid

1,1-difluoro-2-[2,2,4,4,4-pentafluoro-3-(2-methylprop-2-enoyloxy)butanoyl]oxyethanesulfonic acid (PubChem CID 58352286) has the molecular formula C10H9F7O7S and a molecular weight of 406.23 g/mol. Its IUPAC name is 1,1-difluoro-2-[2,2,4,4,4-pentafluoro-3-(2-methylprop-2-enoyloxy)butanoyl]oxyethanesulfonic acid.

Molecular Properties

Compound Name1,1-difluoro-2-[2,2,4,4,4-pentafluoro-3-(2-methylprop-2-enoyloxy)butanoyl]oxyethanesulfonic acid
PubChem CID58352286
Molecular FormulaC10H9F7O7S
Molecular Weight406.23 g/mol
Exact Mass406.00
IUPAC Name1,1-difluoro-2-[2,2,4,4,4-pentafluoro-3-(2-methylprop-2-enoyloxy)butanoyl]oxyethanesulfonic acid
SMILESC=C(C)C(=O)OC(C(F)(F)F)C(F)(F)C(=O)OCC(F)(F)S(=O)(=O)O
InChIInChI=1S/C10H9F7O7S/c1-4(2)5(18)24-6(10(15,16)17)9(13,14)7(19)23-3-8(11,12)25(20,21)22/h6H,1,3H2,2H3,(H,20,21,22)
InChIKeyTZYUFESSIRNBDK-UHFFFAOYSA-N
XLogP1.70
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.23
LogP ≤ 51.70
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-[2,2,4,4,4-pentafluoro-3-(2-methylprop-2-enoyloxy)butanoyl]oxyethanesulfonic acid?
The IUPAC name of 1,1-difluoro-2-[2,2,4,4,4-pentafluoro-3-(2-methylprop-2-enoyloxy)butanoyl]oxyethanesulfonic acid (CID 58352286) is 1,1-difluoro-2-[2,2,4,4,4-pentafluoro-3-(2-methylprop-2-enoyloxy)butanoyl]oxyethanesulfonic acid.
What is the SMILES notation for 1,1-difluoro-2-[2,2,4,4,4-pentafluoro-3-(2-methylprop-2-enoyloxy)butanoyl]oxyethanesulfonic acid?
The canonical SMILES for 1,1-difluoro-2-[2,2,4,4,4-pentafluoro-3-(2-methylprop-2-enoyloxy)butanoyl]oxyethanesulfonic acid is C=C(C)C(=O)OC(C(F)(F)F)C(F)(F)C(=O)OCC(F)(F)S(=O)(=O)O.
What is the InChIKey of 1,1-difluoro-2-[2,2,4,4,4-pentafluoro-3-(2-methylprop-2-enoyloxy)butanoyl]oxyethanesulfonic acid?
The InChIKey is TZYUFESSIRNBDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9F7O7S/c1-4(2)5(18)24-6(10(15,16)17)9(13,14)7(19)23-3-8(11,12)25(20,21)22/h6H,1,3H2,2H3,(H,20,21,22).
What are the key properties of 1,1-difluoro-2-[2,2,4,4,4-pentafluoro-3-(2-methylprop-2-enoyloxy)butanoyl]oxyethanesulfonic acid?
1,1-difluoro-2-[2,2,4,4,4-pentafluoro-3-(2-methylprop-2-enoyloxy)butanoyl]oxyethanesulfonic acid has a molecular weight of 406.23 g/mol, XLogP of 1.70, 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-[2,2,4,4,4-pentafluoro-3-(2-methylprop-2-enoyloxy)butanoyl]oxyethanesulfonic acid is sourced from PubChem (CID 58352286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).