1,1,2,2-tetrafluoro-2-(tricyclo[3.3.1.02,7]non-2-ene-1-carbonyloxy)ethanesulfonic acid

C12H12F4O5S — CID 90431306

IUPAC1,1,2,2-tetrafluoro-2-(tricyclo[3.3.1.02,7]non-2-ene-1-carbonyloxy)ethanesulfonic acid
SMILESO=C(OC(F)(F)C(F)(F)S(=O)(=O)O)C12CC3CC=C1C(C3)C2
InChIInChI=1S/C12H12F4O5S/c13-11(14,12(15,16)22(18,19)20)21-9(17)10-4-6-1-2-8(10)7(3-6)5-10/h2,6-7H,1,3-5H2,(H,18,19,20)
InChIKeyUPQKRGYVRMISNP-UHFFFAOYSA-N
MW344.28 g/mol
LogP2.35
Rot. Bonds4

About 1,1,2,2-tetrafluoro-2-(tricyclo[3.3.1.02,7]non-2-ene-1-carbonyloxy)ethanesulfonic acid

1,1,2,2-tetrafluoro-2-(tricyclo[3.3.1.02,7]non-2-ene-1-carbonyloxy)ethanesulfonic acid (PubChem CID 90431306) has the molecular formula C12H12F4O5S and a molecular weight of 344.28 g/mol. Its IUPAC name is 1,1,2,2-tetrafluoro-2-(tricyclo[3.3.1.02,7]non-2-ene-1-carbonyloxy)ethanesulfonic acid.

Molecular Properties

Compound Name1,1,2,2-tetrafluoro-2-(tricyclo[3.3.1.02,7]non-2-ene-1-carbonyloxy)ethanesulfonic acid
PubChem CID90431306
Molecular FormulaC12H12F4O5S
Molecular Weight344.28 g/mol
Exact Mass344.03
IUPAC Name1,1,2,2-tetrafluoro-2-(tricyclo[3.3.1.02,7]non-2-ene-1-carbonyloxy)ethanesulfonic acid
SMILESO=C(OC(F)(F)C(F)(F)S(=O)(=O)O)C12CC3CC=C1C(C3)C2
InChIInChI=1S/C12H12F4O5S/c13-11(14,12(15,16)22(18,19)20)21-9(17)10-4-6-1-2-8(10)7(3-6)5-10/h2,6-7H,1,3-5H2,(H,18,19,20)
InChIKeyUPQKRGYVRMISNP-UHFFFAOYSA-N
XLogP2.35
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.28
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,1,2,2-tetrafluoro-2-(tricyclo[3.3.1.02,7]non-2-ene-1-carbonyloxy)ethanesulfonic acid?
The IUPAC name of 1,1,2,2-tetrafluoro-2-(tricyclo[3.3.1.02,7]non-2-ene-1-carbonyloxy)ethanesulfonic acid (CID 90431306) is 1,1,2,2-tetrafluoro-2-(tricyclo[3.3.1.02,7]non-2-ene-1-carbonyloxy)ethanesulfonic acid.
What is the SMILES notation for 1,1,2,2-tetrafluoro-2-(tricyclo[3.3.1.02,7]non-2-ene-1-carbonyloxy)ethanesulfonic acid?
The canonical SMILES for 1,1,2,2-tetrafluoro-2-(tricyclo[3.3.1.02,7]non-2-ene-1-carbonyloxy)ethanesulfonic acid is O=C(OC(F)(F)C(F)(F)S(=O)(=O)O)C12CC3CC=C1C(C3)C2.
What is the InChIKey of 1,1,2,2-tetrafluoro-2-(tricyclo[3.3.1.02,7]non-2-ene-1-carbonyloxy)ethanesulfonic acid?
The InChIKey is UPQKRGYVRMISNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F4O5S/c13-11(14,12(15,16)22(18,19)20)21-9(17)10-4-6-1-2-8(10)7(3-6)5-10/h2,6-7H,1,3-5H2,(H,18,19,20).
What are the key properties of 1,1,2,2-tetrafluoro-2-(tricyclo[3.3.1.02,7]non-2-ene-1-carbonyloxy)ethanesulfonic acid?
1,1,2,2-tetrafluoro-2-(tricyclo[3.3.1.02,7]non-2-ene-1-carbonyloxy)ethanesulfonic acid has a molecular weight of 344.28 g/mol, XLogP of 2.35, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2,2-tetrafluoro-2-(tricyclo[3.3.1.02,7]non-2-ene-1-carbonyloxy)ethanesulfonic acid is sourced from PubChem (CID 90431306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).