1,1,3,3,3-pentafluoro-2-[3-(2-methylprop-2-enoyloxy)butanoyloxy]propane-1-sulfonate

C11H12F5O7S- — CID 59222770

IUPAC1,1,3,3,3-pentafluoro-2-[3-(2-methylprop-2-enoyloxy)butanoyloxy]propane-1-sulfonate
SMILESC=C(C)C(=O)OC(C)CC(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-]
InChIInChI=1S/C11H13F5O7S/c1-5(2)8(18)22-6(3)4-7(17)23-9(10(12,13)14)11(15,16)24(19,20)21/h6,9H,1,4H2,2-3H3,(H,19,20,21)/p-1
InChIKeyODEBFKONDAUPPD-UHFFFAOYSA-M
MW383.27 g/mol
LogP1.50
Rot. Bonds7

About 1,1,3,3,3-pentafluoro-2-[3-(2-methylprop-2-enoyloxy)butanoyloxy]propane-1-sulfonate

1,1,3,3,3-pentafluoro-2-[3-(2-methylprop-2-enoyloxy)butanoyloxy]propane-1-sulfonate (PubChem CID 59222770) has the molecular formula C11H12F5O7S- and a molecular weight of 383.27 g/mol. Its IUPAC name is 1,1,3,3,3-pentafluoro-2-[3-(2-methylprop-2-enoyloxy)butanoyloxy]propane-1-sulfonate.

Molecular Properties

Compound Name1,1,3,3,3-pentafluoro-2-[3-(2-methylprop-2-enoyloxy)butanoyloxy]propane-1-sulfonate
PubChem CID59222770
Molecular FormulaC11H12F5O7S-
Molecular Weight383.27 g/mol
Exact Mass383.02
IUPAC Name1,1,3,3,3-pentafluoro-2-[3-(2-methylprop-2-enoyloxy)butanoyloxy]propane-1-sulfonate
SMILESC=C(C)C(=O)OC(C)CC(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-]
InChIInChI=1S/C11H13F5O7S/c1-5(2)8(18)22-6(3)4-7(17)23-9(10(12,13)14)11(15,16)24(19,20)21/h6,9H,1,4H2,2-3H3,(H,19,20,21)/p-1
InChIKeyODEBFKONDAUPPD-UHFFFAOYSA-M
XLogP1.50
TPSA109.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.27
LogP ≤ 51.50
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 1,1,3,3,3-pentafluoro-2-[3-(2-methylprop-2-enoyloxy)butanoyloxy]propane-1-sulfonate?
The IUPAC name of 1,1,3,3,3-pentafluoro-2-[3-(2-methylprop-2-enoyloxy)butanoyloxy]propane-1-sulfonate (CID 59222770) is 1,1,3,3,3-pentafluoro-2-[3-(2-methylprop-2-enoyloxy)butanoyloxy]propane-1-sulfonate.
What is the SMILES notation for 1,1,3,3,3-pentafluoro-2-[3-(2-methylprop-2-enoyloxy)butanoyloxy]propane-1-sulfonate?
The canonical SMILES for 1,1,3,3,3-pentafluoro-2-[3-(2-methylprop-2-enoyloxy)butanoyloxy]propane-1-sulfonate is C=C(C)C(=O)OC(C)CC(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-].
What is the InChIKey of 1,1,3,3,3-pentafluoro-2-[3-(2-methylprop-2-enoyloxy)butanoyloxy]propane-1-sulfonate?
The InChIKey is ODEBFKONDAUPPD-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H13F5O7S/c1-5(2)8(18)22-6(3)4-7(17)23-9(10(12,13)14)11(15,16)24(19,20)21/h6,9H,1,4H2,2-3H3,(H,19,20,21)/p-1.
What are the key properties of 1,1,3,3,3-pentafluoro-2-[3-(2-methylprop-2-enoyloxy)butanoyloxy]propane-1-sulfonate?
1,1,3,3,3-pentafluoro-2-[3-(2-methylprop-2-enoyloxy)butanoyloxy]propane-1-sulfonate has a molecular weight of 383.27 g/mol, XLogP of 1.50, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,3,3,3-pentafluoro-2-[3-(2-methylprop-2-enoyloxy)butanoyloxy]propane-1-sulfonate is sourced from PubChem (CID 59222770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).