1,1,3,3,3-pentafluoro-2-(5-oxopyrrolidine-2-carbonyl)oxypropane-1-sulfonic acid

C8H8F5NO6S — CID 146605607

IUPAC1,1,3,3,3-pentafluoro-2-(5-oxopyrrolidine-2-carbonyl)oxypropane-1-sulfonic acid
SMILESO=C1CCC(C(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)O)N1
InChIInChI=1S/C8H8F5NO6S/c9-7(10,11)6(8(12,13)21(17,18)19)20-5(16)3-1-2-4(15)14-3/h3,6H,1-2H2,(H,14,15)(H,17,18,19)
InChIKeyHEPRBNAJGDHKHA-UHFFFAOYSA-N
MW341.21 g/mol
LogP0.22
Rot. Bonds4

About 1,1,3,3,3-pentafluoro-2-(5-oxopyrrolidine-2-carbonyl)oxypropane-1-sulfonic acid

1,1,3,3,3-pentafluoro-2-(5-oxopyrrolidine-2-carbonyl)oxypropane-1-sulfonic acid (PubChem CID 146605607) has the molecular formula C8H8F5NO6S and a molecular weight of 341.21 g/mol. Its IUPAC name is 1,1,3,3,3-pentafluoro-2-(5-oxopyrrolidine-2-carbonyl)oxypropane-1-sulfonic acid.

Molecular Properties

Compound Name1,1,3,3,3-pentafluoro-2-(5-oxopyrrolidine-2-carbonyl)oxypropane-1-sulfonic acid
PubChem CID146605607
Molecular FormulaC8H8F5NO6S
Molecular Weight341.21 g/mol
Exact Mass341.00
IUPAC Name1,1,3,3,3-pentafluoro-2-(5-oxopyrrolidine-2-carbonyl)oxypropane-1-sulfonic acid
SMILESO=C1CCC(C(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)O)N1
InChIInChI=1S/C8H8F5NO6S/c9-7(10,11)6(8(12,13)21(17,18)19)20-5(16)3-1-2-4(15)14-3/h3,6H,1-2H2,(H,14,15)(H,17,18,19)
InChIKeyHEPRBNAJGDHKHA-UHFFFAOYSA-N
XLogP0.22
TPSA109.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.21
LogP ≤ 50.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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-(5-oxopyrrolidine-2-carbonyl)oxypropane-1-sulfonic acid?
The IUPAC name of 1,1,3,3,3-pentafluoro-2-(5-oxopyrrolidine-2-carbonyl)oxypropane-1-sulfonic acid (CID 146605607) is 1,1,3,3,3-pentafluoro-2-(5-oxopyrrolidine-2-carbonyl)oxypropane-1-sulfonic acid.
What is the SMILES notation for 1,1,3,3,3-pentafluoro-2-(5-oxopyrrolidine-2-carbonyl)oxypropane-1-sulfonic acid?
The canonical SMILES for 1,1,3,3,3-pentafluoro-2-(5-oxopyrrolidine-2-carbonyl)oxypropane-1-sulfonic acid is O=C1CCC(C(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)O)N1.
What is the InChIKey of 1,1,3,3,3-pentafluoro-2-(5-oxopyrrolidine-2-carbonyl)oxypropane-1-sulfonic acid?
The InChIKey is HEPRBNAJGDHKHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8F5NO6S/c9-7(10,11)6(8(12,13)21(17,18)19)20-5(16)3-1-2-4(15)14-3/h3,6H,1-2H2,(H,14,15)(H,17,18,19).
What are the key properties of 1,1,3,3,3-pentafluoro-2-(5-oxopyrrolidine-2-carbonyl)oxypropane-1-sulfonic acid?
1,1,3,3,3-pentafluoro-2-(5-oxopyrrolidine-2-carbonyl)oxypropane-1-sulfonic acid has a molecular weight of 341.21 g/mol, XLogP of 0.22, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,3,3,3-pentafluoro-2-(5-oxopyrrolidine-2-carbonyl)oxypropane-1-sulfonic acid is sourced from PubChem (CID 146605607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).