1,1-difluoro-2-oxo-2-[3-(8-oxo-3-bicyclo[3.3.1]non-6-enyl)butoxy]ethanesulfonic acid

C15H20F2O6S — CID 88543685

IUPAC1,1-difluoro-2-oxo-2-[3-(8-oxo-3-bicyclo[3.3.1]non-6-enyl)butoxy]ethanesulfonic acid
SMILESCC(CCOC(=O)C(F)(F)S(=O)(=O)O)C1CC2C=CC(=O)C(C2)C1
InChIInChI=1S/C15H20F2O6S/c1-9(4-5-23-14(19)15(16,17)24(20,21)22)11-6-10-2-3-13(18)12(7-10)8-11/h2-3,9-12H,4-8H2,1H3,(H,20,21,22)
InChIKeyDZWQIVDGVKGEBI-UHFFFAOYSA-N
MW366.38 g/mol
LogP2.21
Rot. Bonds6

About 1,1-difluoro-2-oxo-2-[3-(8-oxo-3-bicyclo[3.3.1]non-6-enyl)butoxy]ethanesulfonic acid

1,1-difluoro-2-oxo-2-[3-(8-oxo-3-bicyclo[3.3.1]non-6-enyl)butoxy]ethanesulfonic acid (PubChem CID 88543685) has the molecular formula C15H20F2O6S and a molecular weight of 366.38 g/mol. Its IUPAC name is 1,1-difluoro-2-oxo-2-[3-(8-oxo-3-bicyclo[3.3.1]non-6-enyl)butoxy]ethanesulfonic acid.

Molecular Properties

Compound Name1,1-difluoro-2-oxo-2-[3-(8-oxo-3-bicyclo[3.3.1]non-6-enyl)butoxy]ethanesulfonic acid
PubChem CID88543685
Molecular FormulaC15H20F2O6S
Molecular Weight366.38 g/mol
Exact Mass366.09
IUPAC Name1,1-difluoro-2-oxo-2-[3-(8-oxo-3-bicyclo[3.3.1]non-6-enyl)butoxy]ethanesulfonic acid
SMILESCC(CCOC(=O)C(F)(F)S(=O)(=O)O)C1CC2C=CC(=O)C(C2)C1
InChIInChI=1S/C15H20F2O6S/c1-9(4-5-23-14(19)15(16,17)24(20,21)22)11-6-10-2-3-13(18)12(7-10)8-11/h2-3,9-12H,4-8H2,1H3,(H,20,21,22)
InChIKeyDZWQIVDGVKGEBI-UHFFFAOYSA-N
XLogP2.21
TPSA97.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.38
LogP ≤ 52.21
H-Bond Donors ≤ 51
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-oxo-2-[3-(8-oxo-3-bicyclo[3.3.1]non-6-enyl)butoxy]ethanesulfonic acid?
The IUPAC name of 1,1-difluoro-2-oxo-2-[3-(8-oxo-3-bicyclo[3.3.1]non-6-enyl)butoxy]ethanesulfonic acid (CID 88543685) is 1,1-difluoro-2-oxo-2-[3-(8-oxo-3-bicyclo[3.3.1]non-6-enyl)butoxy]ethanesulfonic acid.
What is the SMILES notation for 1,1-difluoro-2-oxo-2-[3-(8-oxo-3-bicyclo[3.3.1]non-6-enyl)butoxy]ethanesulfonic acid?
The canonical SMILES for 1,1-difluoro-2-oxo-2-[3-(8-oxo-3-bicyclo[3.3.1]non-6-enyl)butoxy]ethanesulfonic acid is CC(CCOC(=O)C(F)(F)S(=O)(=O)O)C1CC2C=CC(=O)C(C2)C1.
What is the InChIKey of 1,1-difluoro-2-oxo-2-[3-(8-oxo-3-bicyclo[3.3.1]non-6-enyl)butoxy]ethanesulfonic acid?
The InChIKey is DZWQIVDGVKGEBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20F2O6S/c1-9(4-5-23-14(19)15(16,17)24(20,21)22)11-6-10-2-3-13(18)12(7-10)8-11/h2-3,9-12H,4-8H2,1H3,(H,20,21,22).
What are the key properties of 1,1-difluoro-2-oxo-2-[3-(8-oxo-3-bicyclo[3.3.1]non-6-enyl)butoxy]ethanesulfonic acid?
1,1-difluoro-2-oxo-2-[3-(8-oxo-3-bicyclo[3.3.1]non-6-enyl)butoxy]ethanesulfonic acid has a molecular weight of 366.38 g/mol, XLogP of 2.21, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoro-2-oxo-2-[3-(8-oxo-3-bicyclo[3.3.1]non-6-enyl)butoxy]ethanesulfonic acid is sourced from PubChem (CID 88543685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).