1,1,3,3,3-pentafluoro-2-(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxypropane-1-sulfonic acid

C11H9F5O8S — CID 58445684

IUPAC1,1,3,3,3-pentafluoro-2-(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxypropane-1-sulfonic acid
SMILESO=C(OC(C(F)(F)F)C(F)(F)S(=O)(=O)O)C1C2CC3OC(=O)C1C3O2
InChIInChI=1S/C11H9F5O8S/c12-10(13,14)9(11(15,16)25(19,20)21)24-7(17)4-2-1-3-6(22-2)5(4)8(18)23-3/h2-6,9H,1H2,(H,19,20,21)
InChIKeyYDVRISKAVCXYMT-UHFFFAOYSA-N
MW396.24 g/mol
LogP0.27
Rot. Bonds4

About 1,1,3,3,3-pentafluoro-2-(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxypropane-1-sulfonic acid

1,1,3,3,3-pentafluoro-2-(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxypropane-1-sulfonic acid (PubChem CID 58445684) has the molecular formula C11H9F5O8S and a molecular weight of 396.24 g/mol. Its IUPAC name is 1,1,3,3,3-pentafluoro-2-(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxypropane-1-sulfonic acid.

Molecular Properties

Compound Name1,1,3,3,3-pentafluoro-2-(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxypropane-1-sulfonic acid
PubChem CID58445684
Molecular FormulaC11H9F5O8S
Molecular Weight396.24 g/mol
Exact Mass395.99
IUPAC Name1,1,3,3,3-pentafluoro-2-(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxypropane-1-sulfonic acid
SMILESO=C(OC(C(F)(F)F)C(F)(F)S(=O)(=O)O)C1C2CC3OC(=O)C1C3O2
InChIInChI=1S/C11H9F5O8S/c12-10(13,14)9(11(15,16)25(19,20)21)24-7(17)4-2-1-3-6(22-2)5(4)8(18)23-3/h2-6,9H,1H2,(H,19,20,21)
InChIKeyYDVRISKAVCXYMT-UHFFFAOYSA-N
XLogP0.27
TPSA116.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.24
LogP ≤ 50.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 1,1,3,3,3-pentafluoro-2-(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxypropane-1-sulfonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1,1,3,3,3-pentafluoro-2-(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxypropane-1-sulfonic acid?
The IUPAC name of 1,1,3,3,3-pentafluoro-2-(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxypropane-1-sulfonic acid (CID 58445684) is 1,1,3,3,3-pentafluoro-2-(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxypropane-1-sulfonic acid.
What is the SMILES notation for 1,1,3,3,3-pentafluoro-2-(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxypropane-1-sulfonic acid?
The canonical SMILES for 1,1,3,3,3-pentafluoro-2-(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxypropane-1-sulfonic acid is O=C(OC(C(F)(F)F)C(F)(F)S(=O)(=O)O)C1C2CC3OC(=O)C1C3O2.
What is the InChIKey of 1,1,3,3,3-pentafluoro-2-(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxypropane-1-sulfonic acid?
The InChIKey is YDVRISKAVCXYMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F5O8S/c12-10(13,14)9(11(15,16)25(19,20)21)24-7(17)4-2-1-3-6(22-2)5(4)8(18)23-3/h2-6,9H,1H2,(H,19,20,21).
What are the key properties of 1,1,3,3,3-pentafluoro-2-(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxypropane-1-sulfonic acid?
1,1,3,3,3-pentafluoro-2-(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxypropane-1-sulfonic acid has a molecular weight of 396.24 g/mol, XLogP of 0.27, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,3,3,3-pentafluoro-2-(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxypropane-1-sulfonic acid is sourced from PubChem (CID 58445684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).