1,1-difluoro-2-[(3-hydroxy-7,7-dimethyl-2-bicyclo[2.2.1]hept-3-enyl)methoxy]-2-oxoethanesulfonic acid

C12H16F2O6S — CID 89337872

IUPAC1,1-difluoro-2-[(3-hydroxy-7,7-dimethyl-2-bicyclo[2.2.1]hept-3-enyl)methoxy]-2-oxoethanesulfonic acid
SMILESCC1(C)C2=C(O)C(COC(=O)C(F)(F)S(=O)(=O)O)C1CC2
InChIInChI=1S/C12H16F2O6S/c1-11(2)7-3-4-8(11)9(15)6(7)5-20-10(16)12(13,14)21(17,18)19/h6-7,15H,3-5H2,1-2H3,(H,17,18,19)
InChIKeyVKFSBEJRQCGVNR-UHFFFAOYSA-N
MW326.32 g/mol
LogP1.89
Rot. Bonds4

About 1,1-difluoro-2-[(3-hydroxy-7,7-dimethyl-2-bicyclo[2.2.1]hept-3-enyl)methoxy]-2-oxoethanesulfonic acid

1,1-difluoro-2-[(3-hydroxy-7,7-dimethyl-2-bicyclo[2.2.1]hept-3-enyl)methoxy]-2-oxoethanesulfonic acid (PubChem CID 89337872) has the molecular formula C12H16F2O6S and a molecular weight of 326.32 g/mol. Its IUPAC name is 1,1-difluoro-2-[(3-hydroxy-7,7-dimethyl-2-bicyclo[2.2.1]hept-3-enyl)methoxy]-2-oxoethanesulfonic acid.

Molecular Properties

Compound Name1,1-difluoro-2-[(3-hydroxy-7,7-dimethyl-2-bicyclo[2.2.1]hept-3-enyl)methoxy]-2-oxoethanesulfonic acid
PubChem CID89337872
Molecular FormulaC12H16F2O6S
Molecular Weight326.32 g/mol
Exact Mass326.06
IUPAC Name1,1-difluoro-2-[(3-hydroxy-7,7-dimethyl-2-bicyclo[2.2.1]hept-3-enyl)methoxy]-2-oxoethanesulfonic acid
SMILESCC1(C)C2=C(O)C(COC(=O)C(F)(F)S(=O)(=O)O)C1CC2
InChIInChI=1S/C12H16F2O6S/c1-11(2)7-3-4-8(11)9(15)6(7)5-20-10(16)12(13,14)21(17,18)19/h6-7,15H,3-5H2,1-2H3,(H,17,18,19)
InChIKeyVKFSBEJRQCGVNR-UHFFFAOYSA-N
XLogP1.89
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.32
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-hydroxy-7,7-dimethyl-2-bicyclo[2.2.1]hept-3-enyl)methoxy]-2-oxoethanesulfonic acid?
The IUPAC name of 1,1-difluoro-2-[(3-hydroxy-7,7-dimethyl-2-bicyclo[2.2.1]hept-3-enyl)methoxy]-2-oxoethanesulfonic acid (CID 89337872) is 1,1-difluoro-2-[(3-hydroxy-7,7-dimethyl-2-bicyclo[2.2.1]hept-3-enyl)methoxy]-2-oxoethanesulfonic acid.
What is the SMILES notation for 1,1-difluoro-2-[(3-hydroxy-7,7-dimethyl-2-bicyclo[2.2.1]hept-3-enyl)methoxy]-2-oxoethanesulfonic acid?
The canonical SMILES for 1,1-difluoro-2-[(3-hydroxy-7,7-dimethyl-2-bicyclo[2.2.1]hept-3-enyl)methoxy]-2-oxoethanesulfonic acid is CC1(C)C2=C(O)C(COC(=O)C(F)(F)S(=O)(=O)O)C1CC2.
What is the InChIKey of 1,1-difluoro-2-[(3-hydroxy-7,7-dimethyl-2-bicyclo[2.2.1]hept-3-enyl)methoxy]-2-oxoethanesulfonic acid?
The InChIKey is VKFSBEJRQCGVNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F2O6S/c1-11(2)7-3-4-8(11)9(15)6(7)5-20-10(16)12(13,14)21(17,18)19/h6-7,15H,3-5H2,1-2H3,(H,17,18,19).
What are the key properties of 1,1-difluoro-2-[(3-hydroxy-7,7-dimethyl-2-bicyclo[2.2.1]hept-3-enyl)methoxy]-2-oxoethanesulfonic acid?
1,1-difluoro-2-[(3-hydroxy-7,7-dimethyl-2-bicyclo[2.2.1]hept-3-enyl)methoxy]-2-oxoethanesulfonic acid has a molecular weight of 326.32 g/mol, XLogP of 1.89, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoro-2-[(3-hydroxy-7,7-dimethyl-2-bicyclo[2.2.1]hept-3-enyl)methoxy]-2-oxoethanesulfonic acid is sourced from PubChem (CID 89337872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).