1,1,2-trifluoro-2-(3-tricyclo[3.3.1.03,7]nonanyl)ethanesulfonic acid

C11H15F3O3S — CID 149257331

IUPAC1,1,2-trifluoro-2-(3-tricyclo[3.3.1.03,7]nonanyl)ethanesulfonic acid
SMILESO=S(=O)(O)C(F)(F)C(F)C12CC3CC(CC1C3)C2
InChIInChI=1S/C11H15F3O3S/c12-9(11(13,14)18(15,16)17)10-4-6-1-7(5-10)3-8(10)2-6/h6-9H,1-5H2,(H,15,16,17)
InChIKeyXOOCESUJGPQUAA-UHFFFAOYSA-N
MW284.30 g/mol
LogP2.63
Rot. Bonds3

About 1,1,2-trifluoro-2-(3-tricyclo[3.3.1.03,7]nonanyl)ethanesulfonic acid

1,1,2-trifluoro-2-(3-tricyclo[3.3.1.03,7]nonanyl)ethanesulfonic acid (PubChem CID 149257331) has the molecular formula C11H15F3O3S and a molecular weight of 284.30 g/mol. Its IUPAC name is 1,1,2-trifluoro-2-(3-tricyclo[3.3.1.03,7]nonanyl)ethanesulfonic acid.

Molecular Properties

Compound Name1,1,2-trifluoro-2-(3-tricyclo[3.3.1.03,7]nonanyl)ethanesulfonic acid
PubChem CID149257331
Molecular FormulaC11H15F3O3S
Molecular Weight284.30 g/mol
Exact Mass284.07
IUPAC Name1,1,2-trifluoro-2-(3-tricyclo[3.3.1.03,7]nonanyl)ethanesulfonic acid
SMILESO=S(=O)(O)C(F)(F)C(F)C12CC3CC(CC1C3)C2
InChIInChI=1S/C11H15F3O3S/c12-9(11(13,14)18(15,16)17)10-4-6-1-7(5-10)3-8(10)2-6/h6-9H,1-5H2,(H,15,16,17)
InChIKeyXOOCESUJGPQUAA-UHFFFAOYSA-N
XLogP2.63
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.30
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 1,1,2-trifluoro-2-(3-tricyclo[3.3.1.03,7]nonanyl)ethanesulfonic acid?
The IUPAC name of 1,1,2-trifluoro-2-(3-tricyclo[3.3.1.03,7]nonanyl)ethanesulfonic acid (CID 149257331) is 1,1,2-trifluoro-2-(3-tricyclo[3.3.1.03,7]nonanyl)ethanesulfonic acid.
What is the SMILES notation for 1,1,2-trifluoro-2-(3-tricyclo[3.3.1.03,7]nonanyl)ethanesulfonic acid?
The canonical SMILES for 1,1,2-trifluoro-2-(3-tricyclo[3.3.1.03,7]nonanyl)ethanesulfonic acid is O=S(=O)(O)C(F)(F)C(F)C12CC3CC(CC1C3)C2.
What is the InChIKey of 1,1,2-trifluoro-2-(3-tricyclo[3.3.1.03,7]nonanyl)ethanesulfonic acid?
The InChIKey is XOOCESUJGPQUAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15F3O3S/c12-9(11(13,14)18(15,16)17)10-4-6-1-7(5-10)3-8(10)2-6/h6-9H,1-5H2,(H,15,16,17).
What are the key properties of 1,1,2-trifluoro-2-(3-tricyclo[3.3.1.03,7]nonanyl)ethanesulfonic acid?
1,1,2-trifluoro-2-(3-tricyclo[3.3.1.03,7]nonanyl)ethanesulfonic acid has a molecular weight of 284.30 g/mol, XLogP of 2.63, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2-trifluoro-2-(3-tricyclo[3.3.1.03,7]nonanyl)ethanesulfonic acid is sourced from PubChem (CID 149257331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).