1,1-difluoro-2-oxo-2-[(11-oxo-3-tricyclo[5.3.1.04,9]undecanyl)oxy]ethanesulfonic acid

C13H16F2O6S — CID 155152408

IUPAC1,1-difluoro-2-oxo-2-[(11-oxo-3-tricyclo[5.3.1.04,9]undecanyl)oxy]ethanesulfonic acid
SMILESO=C1C2CCC3C(C2)CC1CC3OC(=O)C(F)(F)S(=O)(=O)O
InChIInChI=1S/C13H16F2O6S/c14-13(15,22(18,19)20)12(17)21-10-5-8-4-7-3-6(11(8)16)1-2-9(7)10/h6-10H,1-5H2,(H,18,19,20)
InChIKeyZFFVJKZVBPXEPT-UHFFFAOYSA-N
MW338.33 g/mol
LogP1.40
Rot. Bonds3

About 1,1-difluoro-2-oxo-2-[(11-oxo-3-tricyclo[5.3.1.04,9]undecanyl)oxy]ethanesulfonic acid

1,1-difluoro-2-oxo-2-[(11-oxo-3-tricyclo[5.3.1.04,9]undecanyl)oxy]ethanesulfonic acid (PubChem CID 155152408) has the molecular formula C13H16F2O6S and a molecular weight of 338.33 g/mol. Its IUPAC name is 1,1-difluoro-2-oxo-2-[(11-oxo-3-tricyclo[5.3.1.04,9]undecanyl)oxy]ethanesulfonic acid.

Molecular Properties

Compound Name1,1-difluoro-2-oxo-2-[(11-oxo-3-tricyclo[5.3.1.04,9]undecanyl)oxy]ethanesulfonic acid
PubChem CID155152408
Molecular FormulaC13H16F2O6S
Molecular Weight338.33 g/mol
Exact Mass338.06
IUPAC Name1,1-difluoro-2-oxo-2-[(11-oxo-3-tricyclo[5.3.1.04,9]undecanyl)oxy]ethanesulfonic acid
SMILESO=C1C2CCC3C(C2)CC1CC3OC(=O)C(F)(F)S(=O)(=O)O
InChIInChI=1S/C13H16F2O6S/c14-13(15,22(18,19)20)12(17)21-10-5-8-4-7-3-6(11(8)16)1-2-9(7)10/h6-10H,1-5H2,(H,18,19,20)
InChIKeyZFFVJKZVBPXEPT-UHFFFAOYSA-N
XLogP1.40
TPSA97.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.33
LogP ≤ 51.40
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-[(11-oxo-3-tricyclo[5.3.1.04,9]undecanyl)oxy]ethanesulfonic acid?
The IUPAC name of 1,1-difluoro-2-oxo-2-[(11-oxo-3-tricyclo[5.3.1.04,9]undecanyl)oxy]ethanesulfonic acid (CID 155152408) is 1,1-difluoro-2-oxo-2-[(11-oxo-3-tricyclo[5.3.1.04,9]undecanyl)oxy]ethanesulfonic acid.
What is the SMILES notation for 1,1-difluoro-2-oxo-2-[(11-oxo-3-tricyclo[5.3.1.04,9]undecanyl)oxy]ethanesulfonic acid?
The canonical SMILES for 1,1-difluoro-2-oxo-2-[(11-oxo-3-tricyclo[5.3.1.04,9]undecanyl)oxy]ethanesulfonic acid is O=C1C2CCC3C(C2)CC1CC3OC(=O)C(F)(F)S(=O)(=O)O.
What is the InChIKey of 1,1-difluoro-2-oxo-2-[(11-oxo-3-tricyclo[5.3.1.04,9]undecanyl)oxy]ethanesulfonic acid?
The InChIKey is ZFFVJKZVBPXEPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F2O6S/c14-13(15,22(18,19)20)12(17)21-10-5-8-4-7-3-6(11(8)16)1-2-9(7)10/h6-10H,1-5H2,(H,18,19,20).
What are the key properties of 1,1-difluoro-2-oxo-2-[(11-oxo-3-tricyclo[5.3.1.04,9]undecanyl)oxy]ethanesulfonic acid?
1,1-difluoro-2-oxo-2-[(11-oxo-3-tricyclo[5.3.1.04,9]undecanyl)oxy]ethanesulfonic acid has a molecular weight of 338.33 g/mol, XLogP of 1.40, 3 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-[(11-oxo-3-tricyclo[5.3.1.04,9]undecanyl)oxy]ethanesulfonic acid is sourced from PubChem (CID 155152408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).