1,1-difluoro-2-(tricyclo[3.3.1.02,7]non-2-ene-6-carbonyloxy)propane-1-sulfonic acid

C13H16F2O5S — CID 118650316

IUPAC1,1-difluoro-2-(tricyclo[3.3.1.02,7]non-2-ene-6-carbonyloxy)propane-1-sulfonic acid
SMILESCC(OC(=O)C1C2CC=C3C(C2)CC31)C(F)(F)S(=O)(=O)O
InChIInChI=1S/C13H16F2O5S/c1-6(13(14,15)21(17,18)19)20-12(16)11-7-2-3-9-8(4-7)5-10(9)11/h3,6-8,10-11H,2,4-5H2,1H3,(H,17,18,19)
InChIKeyPMDGJCDIBYAPSO-UHFFFAOYSA-N
MW322.33 g/mol
LogP2.00
Rot. Bonds4

About 1,1-difluoro-2-(tricyclo[3.3.1.02,7]non-2-ene-6-carbonyloxy)propane-1-sulfonic acid

1,1-difluoro-2-(tricyclo[3.3.1.02,7]non-2-ene-6-carbonyloxy)propane-1-sulfonic acid (PubChem CID 118650316) has the molecular formula C13H16F2O5S and a molecular weight of 322.33 g/mol. Its IUPAC name is 1,1-difluoro-2-(tricyclo[3.3.1.02,7]non-2-ene-6-carbonyloxy)propane-1-sulfonic acid.

Molecular Properties

Compound Name1,1-difluoro-2-(tricyclo[3.3.1.02,7]non-2-ene-6-carbonyloxy)propane-1-sulfonic acid
PubChem CID118650316
Molecular FormulaC13H16F2O5S
Molecular Weight322.33 g/mol
Exact Mass322.07
IUPAC Name1,1-difluoro-2-(tricyclo[3.3.1.02,7]non-2-ene-6-carbonyloxy)propane-1-sulfonic acid
SMILESCC(OC(=O)C1C2CC=C3C(C2)CC31)C(F)(F)S(=O)(=O)O
InChIInChI=1S/C13H16F2O5S/c1-6(13(14,15)21(17,18)19)20-12(16)11-7-2-3-9-8(4-7)5-10(9)11/h3,6-8,10-11H,2,4-5H2,1H3,(H,17,18,19)
InChIKeyPMDGJCDIBYAPSO-UHFFFAOYSA-N
XLogP2.00
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.33
LogP ≤ 52.00
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-6-carbonyloxy)propane-1-sulfonic acid?
The IUPAC name of 1,1-difluoro-2-(tricyclo[3.3.1.02,7]non-2-ene-6-carbonyloxy)propane-1-sulfonic acid (CID 118650316) is 1,1-difluoro-2-(tricyclo[3.3.1.02,7]non-2-ene-6-carbonyloxy)propane-1-sulfonic acid.
What is the SMILES notation for 1,1-difluoro-2-(tricyclo[3.3.1.02,7]non-2-ene-6-carbonyloxy)propane-1-sulfonic acid?
The canonical SMILES for 1,1-difluoro-2-(tricyclo[3.3.1.02,7]non-2-ene-6-carbonyloxy)propane-1-sulfonic acid is CC(OC(=O)C1C2CC=C3C(C2)CC31)C(F)(F)S(=O)(=O)O.
What is the InChIKey of 1,1-difluoro-2-(tricyclo[3.3.1.02,7]non-2-ene-6-carbonyloxy)propane-1-sulfonic acid?
The InChIKey is PMDGJCDIBYAPSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F2O5S/c1-6(13(14,15)21(17,18)19)20-12(16)11-7-2-3-9-8(4-7)5-10(9)11/h3,6-8,10-11H,2,4-5H2,1H3,(H,17,18,19).
What are the key properties of 1,1-difluoro-2-(tricyclo[3.3.1.02,7]non-2-ene-6-carbonyloxy)propane-1-sulfonic acid?
1,1-difluoro-2-(tricyclo[3.3.1.02,7]non-2-ene-6-carbonyloxy)propane-1-sulfonic acid has a molecular weight of 322.33 g/mol, XLogP of 2.00, 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-6-carbonyloxy)propane-1-sulfonic acid is sourced from PubChem (CID 118650316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).