1,1-difluoro-2-[[2-(7-oxabicyclo[2.2.1]heptane-2-carbonyloxy)phenyl]methoxy]-2-oxoethanesulfonic acid

C16H16F2O8S — CID 177295111

IUPAC1,1-difluoro-2-[[2-(7-oxabicyclo[2.2.1]heptane-2-carbonyloxy)phenyl]methoxy]-2-oxoethanesulfonic acid
SMILESO=C(Oc1ccccc1COC(=O)C(F)(F)S(=O)(=O)O)C1CC2CCC1O2
InChIInChI=1S/C16H16F2O8S/c17-16(18,27(21,22)23)15(20)24-8-9-3-1-2-4-12(9)26-14(19)11-7-10-5-6-13(11)25-10/h1-4,10-11,13H,5-8H2,(H,21,22,23)
InChIKeyLWGQYWPZQBBBIV-UHFFFAOYSA-N
MW406.36 g/mol
LogP1.68
Rot. Bonds6

About 1,1-difluoro-2-[[2-(7-oxabicyclo[2.2.1]heptane-2-carbonyloxy)phenyl]methoxy]-2-oxoethanesulfonic acid

1,1-difluoro-2-[[2-(7-oxabicyclo[2.2.1]heptane-2-carbonyloxy)phenyl]methoxy]-2-oxoethanesulfonic acid (PubChem CID 177295111) has the molecular formula C16H16F2O8S and a molecular weight of 406.36 g/mol. Its IUPAC name is 1,1-difluoro-2-[[2-(7-oxabicyclo[2.2.1]heptane-2-carbonyloxy)phenyl]methoxy]-2-oxoethanesulfonic acid.

Molecular Properties

Compound Name1,1-difluoro-2-[[2-(7-oxabicyclo[2.2.1]heptane-2-carbonyloxy)phenyl]methoxy]-2-oxoethanesulfonic acid
PubChem CID177295111
Molecular FormulaC16H16F2O8S
Molecular Weight406.36 g/mol
Exact Mass406.05
IUPAC Name1,1-difluoro-2-[[2-(7-oxabicyclo[2.2.1]heptane-2-carbonyloxy)phenyl]methoxy]-2-oxoethanesulfonic acid
SMILESO=C(Oc1ccccc1COC(=O)C(F)(F)S(=O)(=O)O)C1CC2CCC1O2
InChIInChI=1S/C16H16F2O8S/c17-16(18,27(21,22)23)15(20)24-8-9-3-1-2-4-12(9)26-14(19)11-7-10-5-6-13(11)25-10/h1-4,10-11,13H,5-8H2,(H,21,22,23)
InChIKeyLWGQYWPZQBBBIV-UHFFFAOYSA-N
XLogP1.68
TPSA116.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.36
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', '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-[[2-(7-oxabicyclo[2.2.1]heptane-2-carbonyloxy)phenyl]methoxy]-2-oxoethanesulfonic acid?
The IUPAC name of 1,1-difluoro-2-[[2-(7-oxabicyclo[2.2.1]heptane-2-carbonyloxy)phenyl]methoxy]-2-oxoethanesulfonic acid (CID 177295111) is 1,1-difluoro-2-[[2-(7-oxabicyclo[2.2.1]heptane-2-carbonyloxy)phenyl]methoxy]-2-oxoethanesulfonic acid.
What is the SMILES notation for 1,1-difluoro-2-[[2-(7-oxabicyclo[2.2.1]heptane-2-carbonyloxy)phenyl]methoxy]-2-oxoethanesulfonic acid?
The canonical SMILES for 1,1-difluoro-2-[[2-(7-oxabicyclo[2.2.1]heptane-2-carbonyloxy)phenyl]methoxy]-2-oxoethanesulfonic acid is O=C(Oc1ccccc1COC(=O)C(F)(F)S(=O)(=O)O)C1CC2CCC1O2.
What is the InChIKey of 1,1-difluoro-2-[[2-(7-oxabicyclo[2.2.1]heptane-2-carbonyloxy)phenyl]methoxy]-2-oxoethanesulfonic acid?
The InChIKey is LWGQYWPZQBBBIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F2O8S/c17-16(18,27(21,22)23)15(20)24-8-9-3-1-2-4-12(9)26-14(19)11-7-10-5-6-13(11)25-10/h1-4,10-11,13H,5-8H2,(H,21,22,23).
What are the key properties of 1,1-difluoro-2-[[2-(7-oxabicyclo[2.2.1]heptane-2-carbonyloxy)phenyl]methoxy]-2-oxoethanesulfonic acid?
1,1-difluoro-2-[[2-(7-oxabicyclo[2.2.1]heptane-2-carbonyloxy)phenyl]methoxy]-2-oxoethanesulfonic acid has a molecular weight of 406.36 g/mol, XLogP of 1.68, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoro-2-[[2-(7-oxabicyclo[2.2.1]heptane-2-carbonyloxy)phenyl]methoxy]-2-oxoethanesulfonic acid is sourced from PubChem (CID 177295111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).