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

C11H12F2O7S — CID 87157577

IUPAC1,1-difluoro-2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)methoxy]ethanesulfonic acid
SMILESO=C1OC2C(COC(=O)C(F)(F)S(=O)(=O)O)C3CC1C2C3
InChIInChI=1S/C11H12F2O7S/c12-11(13,21(16,17)18)10(15)19-3-7-4-1-5-6(2-4)9(14)20-8(5)7/h4-8H,1-3H2,(H,16,17,18)
InChIKeyTWPBNCSLSRZBDF-UHFFFAOYSA-N
MW326.27 g/mol
LogP0.21
Rot. Bonds4

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

1,1-difluoro-2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)methoxy]ethanesulfonic acid (PubChem CID 87157577) has the molecular formula C11H12F2O7S and a molecular weight of 326.27 g/mol. Its IUPAC name is 1,1-difluoro-2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)methoxy]ethanesulfonic acid.

Molecular Properties

Compound Name1,1-difluoro-2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)methoxy]ethanesulfonic acid
PubChem CID87157577
Molecular FormulaC11H12F2O7S
Molecular Weight326.27 g/mol
Exact Mass326.03
IUPAC Name1,1-difluoro-2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)methoxy]ethanesulfonic acid
SMILESO=C1OC2C(COC(=O)C(F)(F)S(=O)(=O)O)C3CC1C2C3
InChIInChI=1S/C11H12F2O7S/c12-11(13,21(16,17)18)10(15)19-3-7-4-1-5-6(2-4)9(14)20-8(5)7/h4-8H,1-3H2,(H,16,17,18)
InChIKeyTWPBNCSLSRZBDF-UHFFFAOYSA-N
XLogP0.21
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.27
LogP ≤ 50.21
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-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)methoxy]ethanesulfonic acid?
The IUPAC name of 1,1-difluoro-2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)methoxy]ethanesulfonic acid (CID 87157577) is 1,1-difluoro-2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)methoxy]ethanesulfonic acid.
What is the SMILES notation for 1,1-difluoro-2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)methoxy]ethanesulfonic acid?
The canonical SMILES for 1,1-difluoro-2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)methoxy]ethanesulfonic acid is O=C1OC2C(COC(=O)C(F)(F)S(=O)(=O)O)C3CC1C2C3.
What is the InChIKey of 1,1-difluoro-2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)methoxy]ethanesulfonic acid?
The InChIKey is TWPBNCSLSRZBDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F2O7S/c12-11(13,21(16,17)18)10(15)19-3-7-4-1-5-6(2-4)9(14)20-8(5)7/h4-8H,1-3H2,(H,16,17,18).
What are the key properties of 1,1-difluoro-2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)methoxy]ethanesulfonic acid?
1,1-difluoro-2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)methoxy]ethanesulfonic acid has a molecular weight of 326.27 g/mol, XLogP of 0.21, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoro-2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)methoxy]ethanesulfonic acid is sourced from PubChem (CID 87157577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).