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

C12H14F2O5S — CID 90431334

IUPAC1,1-difluoro-2-(tricyclo[3.3.1.02,7]non-2-ene-1-carbonyloxy)ethanesulfonic acid
SMILESO=C(OCC(F)(F)S(=O)(=O)O)C12CC3CC=C1C(C3)C2
InChIInChI=1S/C12H14F2O5S/c13-12(14,20(16,17)18)6-19-10(15)11-4-7-1-2-9(11)8(3-7)5-11/h2,7-8H,1,3-6H2,(H,16,17,18)
InChIKeyGQWABAZHCDVZER-UHFFFAOYSA-N
MW308.30 g/mol
LogP1.76
Rot. Bonds4

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

1,1-difluoro-2-(tricyclo[3.3.1.02,7]non-2-ene-1-carbonyloxy)ethanesulfonic acid (PubChem CID 90431334) has the molecular formula C12H14F2O5S and a molecular weight of 308.30 g/mol. Its IUPAC name is 1,1-difluoro-2-(tricyclo[3.3.1.02,7]non-2-ene-1-carbonyloxy)ethanesulfonic acid.

Molecular Properties

Compound Name1,1-difluoro-2-(tricyclo[3.3.1.02,7]non-2-ene-1-carbonyloxy)ethanesulfonic acid
PubChem CID90431334
Molecular FormulaC12H14F2O5S
Molecular Weight308.30 g/mol
Exact Mass308.05
IUPAC Name1,1-difluoro-2-(tricyclo[3.3.1.02,7]non-2-ene-1-carbonyloxy)ethanesulfonic acid
SMILESO=C(OCC(F)(F)S(=O)(=O)O)C12CC3CC=C1C(C3)C2
InChIInChI=1S/C12H14F2O5S/c13-12(14,20(16,17)18)6-19-10(15)11-4-7-1-2-9(11)8(3-7)5-11/h2,7-8H,1,3-6H2,(H,16,17,18)
InChIKeyGQWABAZHCDVZER-UHFFFAOYSA-N
XLogP1.76
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.30
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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-difluoro-2-(tricyclo[3.3.1.02,7]non-2-ene-1-carbonyloxy)ethanesulfonic acid?
The IUPAC name of 1,1-difluoro-2-(tricyclo[3.3.1.02,7]non-2-ene-1-carbonyloxy)ethanesulfonic acid (CID 90431334) is 1,1-difluoro-2-(tricyclo[3.3.1.02,7]non-2-ene-1-carbonyloxy)ethanesulfonic acid.
What is the SMILES notation for 1,1-difluoro-2-(tricyclo[3.3.1.02,7]non-2-ene-1-carbonyloxy)ethanesulfonic acid?
The canonical SMILES for 1,1-difluoro-2-(tricyclo[3.3.1.02,7]non-2-ene-1-carbonyloxy)ethanesulfonic acid is O=C(OCC(F)(F)S(=O)(=O)O)C12CC3CC=C1C(C3)C2.
What is the InChIKey of 1,1-difluoro-2-(tricyclo[3.3.1.02,7]non-2-ene-1-carbonyloxy)ethanesulfonic acid?
The InChIKey is GQWABAZHCDVZER-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F2O5S/c13-12(14,20(16,17)18)6-19-10(15)11-4-7-1-2-9(11)8(3-7)5-11/h2,7-8H,1,3-6H2,(H,16,17,18).
What are the key properties of 1,1-difluoro-2-(tricyclo[3.3.1.02,7]non-2-ene-1-carbonyloxy)ethanesulfonic acid?
1,1-difluoro-2-(tricyclo[3.3.1.02,7]non-2-ene-1-carbonyloxy)ethanesulfonic acid has a molecular weight of 308.30 g/mol, XLogP of 1.76, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoro-2-(tricyclo[3.3.1.02,7]non-2-ene-1-carbonyloxy)ethanesulfonic acid is sourced from PubChem (CID 90431334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).