2-(bicyclo[3.3.1]non-3-ene-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonic acid

C13H15F5O5S — CID 88920781

IUPAC2-(bicyclo[3.3.1]non-3-ene-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonic acid
SMILESO=C(OC(C(F)(F)F)C(F)(F)S(=O)(=O)O)C12CC=CC(CCC1)C2
InChIInChI=1S/C13H15F5O5S/c14-12(15,16)9(13(17,18)24(20,21)22)23-10(19)11-5-1-3-8(7-11)4-2-6-11/h1,3,8-9H,2,4-7H2,(H,20,21,22)
InChIKeySPAXVIKBPOTWAX-UHFFFAOYSA-N
MW378.32 g/mol
LogP3.08
Rot. Bonds4

About 2-(bicyclo[3.3.1]non-3-ene-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonic acid

2-(bicyclo[3.3.1]non-3-ene-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonic acid (PubChem CID 88920781) has the molecular formula C13H15F5O5S and a molecular weight of 378.32 g/mol. Its IUPAC name is 2-(bicyclo[3.3.1]non-3-ene-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonic acid.

Molecular Properties

Compound Name2-(bicyclo[3.3.1]non-3-ene-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonic acid
PubChem CID88920781
Molecular FormulaC13H15F5O5S
Molecular Weight378.32 g/mol
Exact Mass378.06
IUPAC Name2-(bicyclo[3.3.1]non-3-ene-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonic acid
SMILESO=C(OC(C(F)(F)F)C(F)(F)S(=O)(=O)O)C12CC=CC(CCC1)C2
InChIInChI=1S/C13H15F5O5S/c14-12(15,16)9(13(17,18)24(20,21)22)23-10(19)11-5-1-3-8(7-11)4-2-6-11/h1,3,8-9H,2,4-7H2,(H,20,21,22)
InChIKeySPAXVIKBPOTWAX-UHFFFAOYSA-N
XLogP3.08
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.32
LogP ≤ 53.08
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 2-(bicyclo[3.3.1]non-3-ene-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonic acid?
The IUPAC name of 2-(bicyclo[3.3.1]non-3-ene-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonic acid (CID 88920781) is 2-(bicyclo[3.3.1]non-3-ene-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonic acid.
What is the SMILES notation for 2-(bicyclo[3.3.1]non-3-ene-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonic acid?
The canonical SMILES for 2-(bicyclo[3.3.1]non-3-ene-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonic acid is O=C(OC(C(F)(F)F)C(F)(F)S(=O)(=O)O)C12CC=CC(CCC1)C2.
What is the InChIKey of 2-(bicyclo[3.3.1]non-3-ene-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonic acid?
The InChIKey is SPAXVIKBPOTWAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F5O5S/c14-12(15,16)9(13(17,18)24(20,21)22)23-10(19)11-5-1-3-8(7-11)4-2-6-11/h1,3,8-9H,2,4-7H2,(H,20,21,22).
What are the key properties of 2-(bicyclo[3.3.1]non-3-ene-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonic acid?
2-(bicyclo[3.3.1]non-3-ene-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonic acid has a molecular weight of 378.32 g/mol, XLogP of 3.08, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(bicyclo[3.3.1]non-3-ene-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonic acid is sourced from PubChem (CID 88920781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).