1,1,1,2-tetrafluoro-3-oxo-3-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)methoxy]propane-2-sulfonic acid

C12H12F4O7S — CID 87665218

IUPAC1,1,1,2-tetrafluoro-3-oxo-3-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)methoxy]propane-2-sulfonic acid
SMILESO=C1OC2C(COC(=O)C(F)(C(F)(F)F)S(=O)(=O)O)C3CC1C2C3
InChIInChI=1S/C12H12F4O7S/c13-11(12(14,15)16,24(19,20)21)10(18)22-3-7-4-1-5-6(2-4)9(17)23-8(5)7/h4-8H,1-3H2,(H,19,20,21)
InChIKeyLXNXDIHYCCIXRK-UHFFFAOYSA-N
MW376.28 g/mol
LogP0.84
Rot. Bonds4

About 1,1,1,2-tetrafluoro-3-oxo-3-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)methoxy]propane-2-sulfonic acid

1,1,1,2-tetrafluoro-3-oxo-3-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)methoxy]propane-2-sulfonic acid (PubChem CID 87665218) has the molecular formula C12H12F4O7S and a molecular weight of 376.28 g/mol. Its IUPAC name is 1,1,1,2-tetrafluoro-3-oxo-3-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)methoxy]propane-2-sulfonic acid.

Molecular Properties

Compound Name1,1,1,2-tetrafluoro-3-oxo-3-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)methoxy]propane-2-sulfonic acid
PubChem CID87665218
Molecular FormulaC12H12F4O7S
Molecular Weight376.28 g/mol
Exact Mass376.02
IUPAC Name1,1,1,2-tetrafluoro-3-oxo-3-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)methoxy]propane-2-sulfonic acid
SMILESO=C1OC2C(COC(=O)C(F)(C(F)(F)F)S(=O)(=O)O)C3CC1C2C3
InChIInChI=1S/C12H12F4O7S/c13-11(12(14,15)16,24(19,20)21)10(18)22-3-7-4-1-5-6(2-4)9(17)23-8(5)7/h4-8H,1-3H2,(H,19,20,21)
InChIKeyLXNXDIHYCCIXRK-UHFFFAOYSA-N
XLogP0.84
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.28
LogP ≤ 50.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 1,1,1,2-tetrafluoro-3-oxo-3-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)methoxy]propane-2-sulfonic acid?
The IUPAC name of 1,1,1,2-tetrafluoro-3-oxo-3-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)methoxy]propane-2-sulfonic acid (CID 87665218) is 1,1,1,2-tetrafluoro-3-oxo-3-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)methoxy]propane-2-sulfonic acid.
What is the SMILES notation for 1,1,1,2-tetrafluoro-3-oxo-3-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)methoxy]propane-2-sulfonic acid?
The canonical SMILES for 1,1,1,2-tetrafluoro-3-oxo-3-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)methoxy]propane-2-sulfonic acid is O=C1OC2C(COC(=O)C(F)(C(F)(F)F)S(=O)(=O)O)C3CC1C2C3.
What is the InChIKey of 1,1,1,2-tetrafluoro-3-oxo-3-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)methoxy]propane-2-sulfonic acid?
The InChIKey is LXNXDIHYCCIXRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F4O7S/c13-11(12(14,15)16,24(19,20)21)10(18)22-3-7-4-1-5-6(2-4)9(17)23-8(5)7/h4-8H,1-3H2,(H,19,20,21).
What are the key properties of 1,1,1,2-tetrafluoro-3-oxo-3-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)methoxy]propane-2-sulfonic acid?
1,1,1,2-tetrafluoro-3-oxo-3-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)methoxy]propane-2-sulfonic acid has a molecular weight of 376.28 g/mol, XLogP of 0.84, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,2-tetrafluoro-3-oxo-3-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)methoxy]propane-2-sulfonic acid is sourced from PubChem (CID 87665218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).