1,1-difluoro-2-[(3-hydroxy-3-methyl-1-bicyclo[3.3.1]nonanyl)oxy]-2-oxoethanesulfonic acid

C12H18F2O6S — CID 134384353

IUPAC1,1-difluoro-2-[(3-hydroxy-3-methyl-1-bicyclo[3.3.1]nonanyl)oxy]-2-oxoethanesulfonic acid
SMILESCC1(O)CC2CCCC(OC(=O)C(F)(F)S(=O)(=O)O)(C2)C1
InChIInChI=1S/C12H18F2O6S/c1-10(16)5-8-3-2-4-11(6-8,7-10)20-9(15)12(13,14)21(17,18)19/h8,16H,2-7H2,1H3,(H,17,18,19)
InChIKeyXDMGJOUHFWXDLL-UHFFFAOYSA-N
MW328.33 g/mol
LogP1.48
Rot. Bonds3

About 1,1-difluoro-2-[(3-hydroxy-3-methyl-1-bicyclo[3.3.1]nonanyl)oxy]-2-oxoethanesulfonic acid

1,1-difluoro-2-[(3-hydroxy-3-methyl-1-bicyclo[3.3.1]nonanyl)oxy]-2-oxoethanesulfonic acid (PubChem CID 134384353) has the molecular formula C12H18F2O6S and a molecular weight of 328.33 g/mol. Its IUPAC name is 1,1-difluoro-2-[(3-hydroxy-3-methyl-1-bicyclo[3.3.1]nonanyl)oxy]-2-oxoethanesulfonic acid.

Molecular Properties

Compound Name1,1-difluoro-2-[(3-hydroxy-3-methyl-1-bicyclo[3.3.1]nonanyl)oxy]-2-oxoethanesulfonic acid
PubChem CID134384353
Molecular FormulaC12H18F2O6S
Molecular Weight328.33 g/mol
Exact Mass328.08
IUPAC Name1,1-difluoro-2-[(3-hydroxy-3-methyl-1-bicyclo[3.3.1]nonanyl)oxy]-2-oxoethanesulfonic acid
SMILESCC1(O)CC2CCCC(OC(=O)C(F)(F)S(=O)(=O)O)(C2)C1
InChIInChI=1S/C12H18F2O6S/c1-10(16)5-8-3-2-4-11(6-8,7-10)20-9(15)12(13,14)21(17,18)19/h8,16H,2-7H2,1H3,(H,17,18,19)
InChIKeyXDMGJOUHFWXDLL-UHFFFAOYSA-N
XLogP1.48
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.33
LogP ≤ 51.48
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-3-methyl-1-bicyclo[3.3.1]nonanyl)oxy]-2-oxoethanesulfonic acid?
The IUPAC name of 1,1-difluoro-2-[(3-hydroxy-3-methyl-1-bicyclo[3.3.1]nonanyl)oxy]-2-oxoethanesulfonic acid (CID 134384353) is 1,1-difluoro-2-[(3-hydroxy-3-methyl-1-bicyclo[3.3.1]nonanyl)oxy]-2-oxoethanesulfonic acid.
What is the SMILES notation for 1,1-difluoro-2-[(3-hydroxy-3-methyl-1-bicyclo[3.3.1]nonanyl)oxy]-2-oxoethanesulfonic acid?
The canonical SMILES for 1,1-difluoro-2-[(3-hydroxy-3-methyl-1-bicyclo[3.3.1]nonanyl)oxy]-2-oxoethanesulfonic acid is CC1(O)CC2CCCC(OC(=O)C(F)(F)S(=O)(=O)O)(C2)C1.
What is the InChIKey of 1,1-difluoro-2-[(3-hydroxy-3-methyl-1-bicyclo[3.3.1]nonanyl)oxy]-2-oxoethanesulfonic acid?
The InChIKey is XDMGJOUHFWXDLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F2O6S/c1-10(16)5-8-3-2-4-11(6-8,7-10)20-9(15)12(13,14)21(17,18)19/h8,16H,2-7H2,1H3,(H,17,18,19).
What are the key properties of 1,1-difluoro-2-[(3-hydroxy-3-methyl-1-bicyclo[3.3.1]nonanyl)oxy]-2-oxoethanesulfonic acid?
1,1-difluoro-2-[(3-hydroxy-3-methyl-1-bicyclo[3.3.1]nonanyl)oxy]-2-oxoethanesulfonic acid has a molecular weight of 328.33 g/mol, XLogP of 1.48, 3 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-3-methyl-1-bicyclo[3.3.1]nonanyl)oxy]-2-oxoethanesulfonic acid is sourced from PubChem (CID 134384353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).