1,1-difluoro-2-[(3-methyl-2-bicyclo[2.2.1]heptanyl)methoxy]-2-oxoethanesulfonic acid

C11H16F2O5S — CID 87141566

IUPAC1,1-difluoro-2-[(3-methyl-2-bicyclo[2.2.1]heptanyl)methoxy]-2-oxoethanesulfonic acid
SMILESCC1C2CCC(C2)C1COC(=O)C(F)(F)S(=O)(=O)O
InChIInChI=1S/C11H16F2O5S/c1-6-7-2-3-8(4-7)9(6)5-18-10(14)11(12,13)19(15,16)17/h6-9H,2-5H2,1H3,(H,15,16,17)
InChIKeyJDFXUPJZQVEPSJ-UHFFFAOYSA-N
MW298.31 g/mol
LogP1.69
Rot. Bonds4

About 1,1-difluoro-2-[(3-methyl-2-bicyclo[2.2.1]heptanyl)methoxy]-2-oxoethanesulfonic acid

1,1-difluoro-2-[(3-methyl-2-bicyclo[2.2.1]heptanyl)methoxy]-2-oxoethanesulfonic acid (PubChem CID 87141566) has the molecular formula C11H16F2O5S and a molecular weight of 298.31 g/mol. Its IUPAC name is 1,1-difluoro-2-[(3-methyl-2-bicyclo[2.2.1]heptanyl)methoxy]-2-oxoethanesulfonic acid.

Molecular Properties

Compound Name1,1-difluoro-2-[(3-methyl-2-bicyclo[2.2.1]heptanyl)methoxy]-2-oxoethanesulfonic acid
PubChem CID87141566
Molecular FormulaC11H16F2O5S
Molecular Weight298.31 g/mol
Exact Mass298.07
IUPAC Name1,1-difluoro-2-[(3-methyl-2-bicyclo[2.2.1]heptanyl)methoxy]-2-oxoethanesulfonic acid
SMILESCC1C2CCC(C2)C1COC(=O)C(F)(F)S(=O)(=O)O
InChIInChI=1S/C11H16F2O5S/c1-6-7-2-3-8(4-7)9(6)5-18-10(14)11(12,13)19(15,16)17/h6-9H,2-5H2,1H3,(H,15,16,17)
InChIKeyJDFXUPJZQVEPSJ-UHFFFAOYSA-N
XLogP1.69
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.31
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[(3-methyl-2-bicyclo[2.2.1]heptanyl)methoxy]-2-oxoethanesulfonic acid?
The IUPAC name of 1,1-difluoro-2-[(3-methyl-2-bicyclo[2.2.1]heptanyl)methoxy]-2-oxoethanesulfonic acid (CID 87141566) is 1,1-difluoro-2-[(3-methyl-2-bicyclo[2.2.1]heptanyl)methoxy]-2-oxoethanesulfonic acid.
What is the SMILES notation for 1,1-difluoro-2-[(3-methyl-2-bicyclo[2.2.1]heptanyl)methoxy]-2-oxoethanesulfonic acid?
The canonical SMILES for 1,1-difluoro-2-[(3-methyl-2-bicyclo[2.2.1]heptanyl)methoxy]-2-oxoethanesulfonic acid is CC1C2CCC(C2)C1COC(=O)C(F)(F)S(=O)(=O)O.
What is the InChIKey of 1,1-difluoro-2-[(3-methyl-2-bicyclo[2.2.1]heptanyl)methoxy]-2-oxoethanesulfonic acid?
The InChIKey is JDFXUPJZQVEPSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16F2O5S/c1-6-7-2-3-8(4-7)9(6)5-18-10(14)11(12,13)19(15,16)17/h6-9H,2-5H2,1H3,(H,15,16,17).
What are the key properties of 1,1-difluoro-2-[(3-methyl-2-bicyclo[2.2.1]heptanyl)methoxy]-2-oxoethanesulfonic acid?
1,1-difluoro-2-[(3-methyl-2-bicyclo[2.2.1]heptanyl)methoxy]-2-oxoethanesulfonic acid has a molecular weight of 298.31 g/mol, XLogP of 1.69, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoro-2-[(3-methyl-2-bicyclo[2.2.1]heptanyl)methoxy]-2-oxoethanesulfonic acid is sourced from PubChem (CID 87141566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).