1,1-difluoro-2-(6-oxotricyclo[3.3.1.02,7]non-2-ene-1-carbonyl)oxyethanesulfonic acid

C12H12F2O6S — CID 90431307

IUPAC1,1-difluoro-2-(6-oxotricyclo[3.3.1.02,7]non-2-ene-1-carbonyl)oxyethanesulfonic acid
SMILESO=C1C2CC=C3C1CC3(C(=O)OCC(F)(F)S(=O)(=O)O)C2
InChIInChI=1S/C12H12F2O6S/c13-12(14,21(17,18)19)5-20-10(16)11-3-6-1-2-8(11)7(4-11)9(6)15/h2,6-7H,1,3-5H2,(H,17,18,19)
InChIKeyFQTKKKSBUNHUQH-UHFFFAOYSA-N
MW322.29 g/mol
LogP0.94
Rot. Bonds4

About 1,1-difluoro-2-(6-oxotricyclo[3.3.1.02,7]non-2-ene-1-carbonyl)oxyethanesulfonic acid

1,1-difluoro-2-(6-oxotricyclo[3.3.1.02,7]non-2-ene-1-carbonyl)oxyethanesulfonic acid (PubChem CID 90431307) has the molecular formula C12H12F2O6S and a molecular weight of 322.29 g/mol. Its IUPAC name is 1,1-difluoro-2-(6-oxotricyclo[3.3.1.02,7]non-2-ene-1-carbonyl)oxyethanesulfonic acid.

Molecular Properties

Compound Name1,1-difluoro-2-(6-oxotricyclo[3.3.1.02,7]non-2-ene-1-carbonyl)oxyethanesulfonic acid
PubChem CID90431307
Molecular FormulaC12H12F2O6S
Molecular Weight322.29 g/mol
Exact Mass322.03
IUPAC Name1,1-difluoro-2-(6-oxotricyclo[3.3.1.02,7]non-2-ene-1-carbonyl)oxyethanesulfonic acid
SMILESO=C1C2CC=C3C1CC3(C(=O)OCC(F)(F)S(=O)(=O)O)C2
InChIInChI=1S/C12H12F2O6S/c13-12(14,21(17,18)19)5-20-10(16)11-3-6-1-2-8(11)7(4-11)9(6)15/h2,6-7H,1,3-5H2,(H,17,18,19)
InChIKeyFQTKKKSBUNHUQH-UHFFFAOYSA-N
XLogP0.94
TPSA97.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.29
LogP ≤ 50.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'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-(6-oxotricyclo[3.3.1.02,7]non-2-ene-1-carbonyl)oxyethanesulfonic acid?
The IUPAC name of 1,1-difluoro-2-(6-oxotricyclo[3.3.1.02,7]non-2-ene-1-carbonyl)oxyethanesulfonic acid (CID 90431307) is 1,1-difluoro-2-(6-oxotricyclo[3.3.1.02,7]non-2-ene-1-carbonyl)oxyethanesulfonic acid.
What is the SMILES notation for 1,1-difluoro-2-(6-oxotricyclo[3.3.1.02,7]non-2-ene-1-carbonyl)oxyethanesulfonic acid?
The canonical SMILES for 1,1-difluoro-2-(6-oxotricyclo[3.3.1.02,7]non-2-ene-1-carbonyl)oxyethanesulfonic acid is O=C1C2CC=C3C1CC3(C(=O)OCC(F)(F)S(=O)(=O)O)C2.
What is the InChIKey of 1,1-difluoro-2-(6-oxotricyclo[3.3.1.02,7]non-2-ene-1-carbonyl)oxyethanesulfonic acid?
The InChIKey is FQTKKKSBUNHUQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F2O6S/c13-12(14,21(17,18)19)5-20-10(16)11-3-6-1-2-8(11)7(4-11)9(6)15/h2,6-7H,1,3-5H2,(H,17,18,19).
What are the key properties of 1,1-difluoro-2-(6-oxotricyclo[3.3.1.02,7]non-2-ene-1-carbonyl)oxyethanesulfonic acid?
1,1-difluoro-2-(6-oxotricyclo[3.3.1.02,7]non-2-ene-1-carbonyl)oxyethanesulfonic acid has a molecular weight of 322.29 g/mol, XLogP of 0.94, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoro-2-(6-oxotricyclo[3.3.1.02,7]non-2-ene-1-carbonyl)oxyethanesulfonic acid is sourced from PubChem (CID 90431307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).