1,1-difluoro-2-oxo-2-(6-tetracyclo[3.3.1.01,3.07,9]nonanyloxy)ethanesulfonic acid

C11H12F2O5S — CID 147627171

IUPAC1,1-difluoro-2-oxo-2-(6-tetracyclo[3.3.1.01,3.07,9]nonanyloxy)ethanesulfonic acid
SMILESO=C(OC1C2CC3CC34CC1C24)C(F)(F)S(=O)(=O)O
InChIInChI=1S/C11H12F2O5S/c12-11(13,19(15,16)17)9(14)18-8-5-1-4-2-10(4)3-6(8)7(5)10/h4-8H,1-3H2,(H,15,16,17)
InChIKeyGEZZXVDFUIXMGY-UHFFFAOYSA-N
MW294.28 g/mol
LogP1.05
Rot. Bonds3

About 1,1-difluoro-2-oxo-2-(6-tetracyclo[3.3.1.01,3.07,9]nonanyloxy)ethanesulfonic acid

1,1-difluoro-2-oxo-2-(6-tetracyclo[3.3.1.01,3.07,9]nonanyloxy)ethanesulfonic acid (PubChem CID 147627171) has the molecular formula C11H12F2O5S and a molecular weight of 294.28 g/mol. Its IUPAC name is 1,1-difluoro-2-oxo-2-(6-tetracyclo[3.3.1.01,3.07,9]nonanyloxy)ethanesulfonic acid.

Molecular Properties

Compound Name1,1-difluoro-2-oxo-2-(6-tetracyclo[3.3.1.01,3.07,9]nonanyloxy)ethanesulfonic acid
PubChem CID147627171
Molecular FormulaC11H12F2O5S
Molecular Weight294.28 g/mol
Exact Mass294.04
IUPAC Name1,1-difluoro-2-oxo-2-(6-tetracyclo[3.3.1.01,3.07,9]nonanyloxy)ethanesulfonic acid
SMILESO=C(OC1C2CC3CC34CC1C24)C(F)(F)S(=O)(=O)O
InChIInChI=1S/C11H12F2O5S/c12-11(13,19(15,16)17)9(14)18-8-5-1-4-2-10(4)3-6(8)7(5)10/h4-8H,1-3H2,(H,15,16,17)
InChIKeyGEZZXVDFUIXMGY-UHFFFAOYSA-N
XLogP1.05
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.28
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(6-tetracyclo[3.3.1.01,3.07,9]nonanyloxy)ethanesulfonic acid?
The IUPAC name of 1,1-difluoro-2-oxo-2-(6-tetracyclo[3.3.1.01,3.07,9]nonanyloxy)ethanesulfonic acid (CID 147627171) is 1,1-difluoro-2-oxo-2-(6-tetracyclo[3.3.1.01,3.07,9]nonanyloxy)ethanesulfonic acid.
What is the SMILES notation for 1,1-difluoro-2-oxo-2-(6-tetracyclo[3.3.1.01,3.07,9]nonanyloxy)ethanesulfonic acid?
The canonical SMILES for 1,1-difluoro-2-oxo-2-(6-tetracyclo[3.3.1.01,3.07,9]nonanyloxy)ethanesulfonic acid is O=C(OC1C2CC3CC34CC1C24)C(F)(F)S(=O)(=O)O.
What is the InChIKey of 1,1-difluoro-2-oxo-2-(6-tetracyclo[3.3.1.01,3.07,9]nonanyloxy)ethanesulfonic acid?
The InChIKey is GEZZXVDFUIXMGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F2O5S/c12-11(13,19(15,16)17)9(14)18-8-5-1-4-2-10(4)3-6(8)7(5)10/h4-8H,1-3H2,(H,15,16,17).
What are the key properties of 1,1-difluoro-2-oxo-2-(6-tetracyclo[3.3.1.01,3.07,9]nonanyloxy)ethanesulfonic acid?
1,1-difluoro-2-oxo-2-(6-tetracyclo[3.3.1.01,3.07,9]nonanyloxy)ethanesulfonic acid has a molecular weight of 294.28 g/mol, XLogP of 1.05, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoro-2-oxo-2-(6-tetracyclo[3.3.1.01,3.07,9]nonanyloxy)ethanesulfonic acid is sourced from PubChem (CID 147627171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).