1,1,1,3,3,3-hexafluoro-2-(4-oxatricyclo[4.2.1.03,7]nonan-2-yloxycarbonyl)propane-2-sulfonic acid

C12H12F6O6S — CID 139393199

IUPAC1,1,1,3,3,3-hexafluoro-2-(4-oxatricyclo[4.2.1.03,7]nonan-2-yloxycarbonyl)propane-2-sulfonic acid
SMILESO=C(OC1C2CC3COC1C3C2)C(C(F)(F)F)(C(F)(F)F)S(=O)(=O)O
InChIInChI=1S/C12H12F6O6S/c13-11(14,15)10(12(16,17)18,25(20,21)22)9(19)24-7-4-1-5-3-23-8(7)6(5)2-4/h4-8H,1-3H2,(H,20,21,22)
InChIKeyLABVULXDAODWSB-UHFFFAOYSA-N
MW398.28 g/mol
LogP1.70
Rot. Bonds3

About 1,1,1,3,3,3-hexafluoro-2-(4-oxatricyclo[4.2.1.03,7]nonan-2-yloxycarbonyl)propane-2-sulfonic acid

1,1,1,3,3,3-hexafluoro-2-(4-oxatricyclo[4.2.1.03,7]nonan-2-yloxycarbonyl)propane-2-sulfonic acid (PubChem CID 139393199) has the molecular formula C12H12F6O6S and a molecular weight of 398.28 g/mol. Its IUPAC name is 1,1,1,3,3,3-hexafluoro-2-(4-oxatricyclo[4.2.1.03,7]nonan-2-yloxycarbonyl)propane-2-sulfonic acid.

Molecular Properties

Compound Name1,1,1,3,3,3-hexafluoro-2-(4-oxatricyclo[4.2.1.03,7]nonan-2-yloxycarbonyl)propane-2-sulfonic acid
PubChem CID139393199
Molecular FormulaC12H12F6O6S
Molecular Weight398.28 g/mol
Exact Mass398.03
IUPAC Name1,1,1,3,3,3-hexafluoro-2-(4-oxatricyclo[4.2.1.03,7]nonan-2-yloxycarbonyl)propane-2-sulfonic acid
SMILESO=C(OC1C2CC3COC1C3C2)C(C(F)(F)F)(C(F)(F)F)S(=O)(=O)O
InChIInChI=1S/C12H12F6O6S/c13-11(14,15)10(12(16,17)18,25(20,21)22)9(19)24-7-4-1-5-3-23-8(7)6(5)2-4/h4-8H,1-3H2,(H,20,21,22)
InChIKeyLABVULXDAODWSB-UHFFFAOYSA-N
XLogP1.70
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.28
LogP ≤ 51.70
H-Bond Donors ≤ 51
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 1,1,1,3,3,3-hexafluoro-2-(4-oxatricyclo[4.2.1.03,7]nonan-2-yloxycarbonyl)propane-2-sulfonic acid?
The IUPAC name of 1,1,1,3,3,3-hexafluoro-2-(4-oxatricyclo[4.2.1.03,7]nonan-2-yloxycarbonyl)propane-2-sulfonic acid (CID 139393199) is 1,1,1,3,3,3-hexafluoro-2-(4-oxatricyclo[4.2.1.03,7]nonan-2-yloxycarbonyl)propane-2-sulfonic acid.
What is the SMILES notation for 1,1,1,3,3,3-hexafluoro-2-(4-oxatricyclo[4.2.1.03,7]nonan-2-yloxycarbonyl)propane-2-sulfonic acid?
The canonical SMILES for 1,1,1,3,3,3-hexafluoro-2-(4-oxatricyclo[4.2.1.03,7]nonan-2-yloxycarbonyl)propane-2-sulfonic acid is O=C(OC1C2CC3COC1C3C2)C(C(F)(F)F)(C(F)(F)F)S(=O)(=O)O.
What is the InChIKey of 1,1,1,3,3,3-hexafluoro-2-(4-oxatricyclo[4.2.1.03,7]nonan-2-yloxycarbonyl)propane-2-sulfonic acid?
The InChIKey is LABVULXDAODWSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F6O6S/c13-11(14,15)10(12(16,17)18,25(20,21)22)9(19)24-7-4-1-5-3-23-8(7)6(5)2-4/h4-8H,1-3H2,(H,20,21,22).
What are the key properties of 1,1,1,3,3,3-hexafluoro-2-(4-oxatricyclo[4.2.1.03,7]nonan-2-yloxycarbonyl)propane-2-sulfonic acid?
1,1,1,3,3,3-hexafluoro-2-(4-oxatricyclo[4.2.1.03,7]nonan-2-yloxycarbonyl)propane-2-sulfonic acid has a molecular weight of 398.28 g/mol, XLogP of 1.70, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,3,3,3-hexafluoro-2-(4-oxatricyclo[4.2.1.03,7]nonan-2-yloxycarbonyl)propane-2-sulfonic acid is sourced from PubChem (CID 139393199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).