1,1-difluoro-2-[2-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)acetyl]oxyethanesulfonic acid

C12H14F2O7S — CID 122416619

IUPAC1,1-difluoro-2-[2-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)acetyl]oxyethanesulfonic acid
SMILESO=C(CC1C2CC3C(=O)OC1C3C2)OCC(F)(F)S(=O)(=O)O
InChIInChI=1S/C12H14F2O7S/c13-12(14,22(17,18)19)4-20-9(15)3-6-5-1-7-8(2-5)11(16)21-10(6)7/h5-8,10H,1-4H2,(H,17,18,19)
InChIKeyBXQMLJNNPDTCPE-UHFFFAOYSA-N
MW340.30 g/mol
LogP0.60
Rot. Bonds5

About 1,1-difluoro-2-[2-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)acetyl]oxyethanesulfonic acid

1,1-difluoro-2-[2-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)acetyl]oxyethanesulfonic acid (PubChem CID 122416619) has the molecular formula C12H14F2O7S and a molecular weight of 340.30 g/mol. Its IUPAC name is 1,1-difluoro-2-[2-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)acetyl]oxyethanesulfonic acid.

Molecular Properties

Compound Name1,1-difluoro-2-[2-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)acetyl]oxyethanesulfonic acid
PubChem CID122416619
Molecular FormulaC12H14F2O7S
Molecular Weight340.30 g/mol
Exact Mass340.04
IUPAC Name1,1-difluoro-2-[2-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)acetyl]oxyethanesulfonic acid
SMILESO=C(CC1C2CC3C(=O)OC1C3C2)OCC(F)(F)S(=O)(=O)O
InChIInChI=1S/C12H14F2O7S/c13-12(14,22(17,18)19)4-20-9(15)3-6-5-1-7-8(2-5)11(16)21-10(6)7/h5-8,10H,1-4H2,(H,17,18,19)
InChIKeyBXQMLJNNPDTCPE-UHFFFAOYSA-N
XLogP0.60
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.30
LogP ≤ 50.60
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-difluoro-2-[2-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)acetyl]oxyethanesulfonic acid?
The IUPAC name of 1,1-difluoro-2-[2-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)acetyl]oxyethanesulfonic acid (CID 122416619) is 1,1-difluoro-2-[2-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)acetyl]oxyethanesulfonic acid.
What is the SMILES notation for 1,1-difluoro-2-[2-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)acetyl]oxyethanesulfonic acid?
The canonical SMILES for 1,1-difluoro-2-[2-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)acetyl]oxyethanesulfonic acid is O=C(CC1C2CC3C(=O)OC1C3C2)OCC(F)(F)S(=O)(=O)O.
What is the InChIKey of 1,1-difluoro-2-[2-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)acetyl]oxyethanesulfonic acid?
The InChIKey is BXQMLJNNPDTCPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F2O7S/c13-12(14,22(17,18)19)4-20-9(15)3-6-5-1-7-8(2-5)11(16)21-10(6)7/h5-8,10H,1-4H2,(H,17,18,19).
What are the key properties of 1,1-difluoro-2-[2-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)acetyl]oxyethanesulfonic acid?
1,1-difluoro-2-[2-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)acetyl]oxyethanesulfonic acid has a molecular weight of 340.30 g/mol, XLogP of 0.60, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoro-2-[2-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)acetyl]oxyethanesulfonic acid is sourced from PubChem (CID 122416619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).