7-methoxy-6-oxabicyclo[3.1.1]hepta-1,3,5(7)-triene-2-carbaldehyde;sulfuryl difluoride

C8H6F2O5S — CID 174993265

IUPAC7-methoxy-6-oxabicyclo[3.1.1]hepta-1,3,5(7)-triene-2-carbaldehyde;sulfuryl difluoride
SMILESCOc1c2ccc(C=O)c1O2.O=S(=O)(F)F
InChIInChI=1S/C8H6O3.F2O2S/c1-10-8-6-3-2-5(4-9)7(8)11-6;1-5(2,3)4/h2-4H,1H3;
InChIKeyHHTFZPBTMYJLGH-UHFFFAOYSA-N
MW252.19 g/mol
LogP1.78
Rot. Bonds2

About 7-methoxy-6-oxabicyclo[3.1.1]hepta-1,3,5(7)-triene-2-carbaldehyde;sulfuryl difluoride

7-methoxy-6-oxabicyclo[3.1.1]hepta-1,3,5(7)-triene-2-carbaldehyde;sulfuryl difluoride (PubChem CID 174993265) has the molecular formula C8H6F2O5S and a molecular weight of 252.19 g/mol. Its IUPAC name is 7-methoxy-6-oxabicyclo[3.1.1]hepta-1,3,5(7)-triene-2-carbaldehyde;sulfuryl difluoride.

Molecular Properties

Compound Name7-methoxy-6-oxabicyclo[3.1.1]hepta-1,3,5(7)-triene-2-carbaldehyde;sulfuryl difluoride
PubChem CID174993265
Molecular FormulaC8H6F2O5S
Molecular Weight252.19 g/mol
Exact Mass251.99
IUPAC Name7-methoxy-6-oxabicyclo[3.1.1]hepta-1,3,5(7)-triene-2-carbaldehyde;sulfuryl difluoride
SMILESCOc1c2ccc(C=O)c1O2.O=S(=O)(F)F
InChIInChI=1S/C8H6O3.F2O2S/c1-10-8-6-3-2-5(4-9)7(8)11-6;1-5(2,3)4/h2-4H,1H3;
InChIKeyHHTFZPBTMYJLGH-UHFFFAOYSA-N
XLogP1.78
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.19
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

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CID 134640560
2-(4-methoxy-3,5-dimethylphenyl)-4-methylbenzaldehyde
CID 83068040
2-hydroxy-3-methoxy-4-(trifluoromethyl)benzaldehyde
CID 84685306
3,5-difluoro-2-hydroxy-4-methoxybenzaldehyde
CID 84770629
4-methoxy-1-benzothiophene-5-carbaldehyde
CID 18542549
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CID 82374449

Frequently Asked Questions

What is the IUPAC name of 7-methoxy-6-oxabicyclo[3.1.1]hepta-1,3,5(7)-triene-2-carbaldehyde;sulfuryl difluoride?
The IUPAC name of 7-methoxy-6-oxabicyclo[3.1.1]hepta-1,3,5(7)-triene-2-carbaldehyde;sulfuryl difluoride (CID 174993265) is 7-methoxy-6-oxabicyclo[3.1.1]hepta-1,3,5(7)-triene-2-carbaldehyde;sulfuryl difluoride.
What is the SMILES notation for 7-methoxy-6-oxabicyclo[3.1.1]hepta-1,3,5(7)-triene-2-carbaldehyde;sulfuryl difluoride?
The canonical SMILES for 7-methoxy-6-oxabicyclo[3.1.1]hepta-1,3,5(7)-triene-2-carbaldehyde;sulfuryl difluoride is COc1c2ccc(C=O)c1O2.O=S(=O)(F)F.
What is the InChIKey of 7-methoxy-6-oxabicyclo[3.1.1]hepta-1,3,5(7)-triene-2-carbaldehyde;sulfuryl difluoride?
The InChIKey is HHTFZPBTMYJLGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6O3.F2O2S/c1-10-8-6-3-2-5(4-9)7(8)11-6;1-5(2,3)4/h2-4H,1H3;.
What are the key properties of 7-methoxy-6-oxabicyclo[3.1.1]hepta-1,3,5(7)-triene-2-carbaldehyde;sulfuryl difluoride?
7-methoxy-6-oxabicyclo[3.1.1]hepta-1,3,5(7)-triene-2-carbaldehyde;sulfuryl difluoride has a molecular weight of 252.19 g/mol, XLogP of 1.78, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methoxy-6-oxabicyclo[3.1.1]hepta-1,3,5(7)-triene-2-carbaldehyde;sulfuryl difluoride is sourced from PubChem (CID 174993265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).