2-[3-(3-bicyclo[3.3.1]non-6-enyl)butoxy]-1,1-difluoro-2-oxoethanesulfonic acid

C15H22F2O5S — CID 88543697

IUPAC2-[3-(3-bicyclo[3.3.1]non-6-enyl)butoxy]-1,1-difluoro-2-oxoethanesulfonic acid
SMILESCC(CCOC(=O)C(F)(F)S(=O)(=O)O)C1CC2C=CCC(C2)C1
InChIInChI=1S/C15H22F2O5S/c1-10(13-8-11-3-2-4-12(7-11)9-13)5-6-22-14(18)15(16,17)23(19,20)21/h2-3,10-13H,4-9H2,1H3,(H,19,20,21)
InChIKeyWGZYLYVPXREDCK-UHFFFAOYSA-N
MW352.40 g/mol
LogP3.03
Rot. Bonds6

About 2-[3-(3-bicyclo[3.3.1]non-6-enyl)butoxy]-1,1-difluoro-2-oxoethanesulfonic acid

2-[3-(3-bicyclo[3.3.1]non-6-enyl)butoxy]-1,1-difluoro-2-oxoethanesulfonic acid (PubChem CID 88543697) has the molecular formula C15H22F2O5S and a molecular weight of 352.40 g/mol. Its IUPAC name is 2-[3-(3-bicyclo[3.3.1]non-6-enyl)butoxy]-1,1-difluoro-2-oxoethanesulfonic acid.

Molecular Properties

Compound Name2-[3-(3-bicyclo[3.3.1]non-6-enyl)butoxy]-1,1-difluoro-2-oxoethanesulfonic acid
PubChem CID88543697
Molecular FormulaC15H22F2O5S
Molecular Weight352.40 g/mol
Exact Mass352.12
IUPAC Name2-[3-(3-bicyclo[3.3.1]non-6-enyl)butoxy]-1,1-difluoro-2-oxoethanesulfonic acid
SMILESCC(CCOC(=O)C(F)(F)S(=O)(=O)O)C1CC2C=CCC(C2)C1
InChIInChI=1S/C15H22F2O5S/c1-10(13-8-11-3-2-4-12(7-11)9-13)5-6-22-14(18)15(16,17)23(19,20)21/h2-3,10-13H,4-9H2,1H3,(H,19,20,21)
InChIKeyWGZYLYVPXREDCK-UHFFFAOYSA-N
XLogP3.03
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.40
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(3-bicyclo[3.3.1]non-6-enyl)butoxy]-1,1-difluoro-2-oxoethanesulfonic acid?
The IUPAC name of 2-[3-(3-bicyclo[3.3.1]non-6-enyl)butoxy]-1,1-difluoro-2-oxoethanesulfonic acid (CID 88543697) is 2-[3-(3-bicyclo[3.3.1]non-6-enyl)butoxy]-1,1-difluoro-2-oxoethanesulfonic acid.
What is the SMILES notation for 2-[3-(3-bicyclo[3.3.1]non-6-enyl)butoxy]-1,1-difluoro-2-oxoethanesulfonic acid?
The canonical SMILES for 2-[3-(3-bicyclo[3.3.1]non-6-enyl)butoxy]-1,1-difluoro-2-oxoethanesulfonic acid is CC(CCOC(=O)C(F)(F)S(=O)(=O)O)C1CC2C=CCC(C2)C1.
What is the InChIKey of 2-[3-(3-bicyclo[3.3.1]non-6-enyl)butoxy]-1,1-difluoro-2-oxoethanesulfonic acid?
The InChIKey is WGZYLYVPXREDCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22F2O5S/c1-10(13-8-11-3-2-4-12(7-11)9-13)5-6-22-14(18)15(16,17)23(19,20)21/h2-3,10-13H,4-9H2,1H3,(H,19,20,21).
What are the key properties of 2-[3-(3-bicyclo[3.3.1]non-6-enyl)butoxy]-1,1-difluoro-2-oxoethanesulfonic acid?
2-[3-(3-bicyclo[3.3.1]non-6-enyl)butoxy]-1,1-difluoro-2-oxoethanesulfonic acid has a molecular weight of 352.40 g/mol, XLogP of 3.03, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3-bicyclo[3.3.1]non-6-enyl)butoxy]-1,1-difluoro-2-oxoethanesulfonic acid is sourced from PubChem (CID 88543697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).