1,1,3,3,3-pentafluoro-2-(tetracyclo[5.3.1.03,9.05,9]undecane-3-carbonyloxy)propane-1-sulfonic acid

C15H17F5O5S — CID 123238055

IUPAC1,1,3,3,3-pentafluoro-2-(tetracyclo[5.3.1.03,9.05,9]undecane-3-carbonyloxy)propane-1-sulfonic acid
SMILESO=C(OC(C(F)(F)F)C(F)(F)S(=O)(=O)O)C12CC3CC4CC(C1)C2(C4)C3
InChIInChI=1S/C15H17F5O5S/c16-14(17,18)10(15(19,20)26(22,23)24)25-11(21)13-5-8-1-7-2-9(6-13)12(13,3-7)4-8/h7-10H,1-6H2,(H,22,23,24)
InChIKeySTGNJGXRJPHQMI-UHFFFAOYSA-N
MW404.35 g/mol
LogP3.16
Rot. Bonds4

About 1,1,3,3,3-pentafluoro-2-(tetracyclo[5.3.1.03,9.05,9]undecane-3-carbonyloxy)propane-1-sulfonic acid

1,1,3,3,3-pentafluoro-2-(tetracyclo[5.3.1.03,9.05,9]undecane-3-carbonyloxy)propane-1-sulfonic acid (PubChem CID 123238055) has the molecular formula C15H17F5O5S and a molecular weight of 404.35 g/mol. Its IUPAC name is 1,1,3,3,3-pentafluoro-2-(tetracyclo[5.3.1.03,9.05,9]undecane-3-carbonyloxy)propane-1-sulfonic acid.

Molecular Properties

Compound Name1,1,3,3,3-pentafluoro-2-(tetracyclo[5.3.1.03,9.05,9]undecane-3-carbonyloxy)propane-1-sulfonic acid
PubChem CID123238055
Molecular FormulaC15H17F5O5S
Molecular Weight404.35 g/mol
Exact Mass404.07
IUPAC Name1,1,3,3,3-pentafluoro-2-(tetracyclo[5.3.1.03,9.05,9]undecane-3-carbonyloxy)propane-1-sulfonic acid
SMILESO=C(OC(C(F)(F)F)C(F)(F)S(=O)(=O)O)C12CC3CC4CC(C1)C2(C4)C3
InChIInChI=1S/C15H17F5O5S/c16-14(17,18)10(15(19,20)26(22,23)24)25-11(21)13-5-8-1-7-2-9(6-13)12(13,3-7)4-8/h7-10H,1-6H2,(H,22,23,24)
InChIKeySTGNJGXRJPHQMI-UHFFFAOYSA-N
XLogP3.16
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.35
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 1,1,3,3,3-pentafluoro-2-(tetracyclo[5.3.1.03,9.05,9]undecane-3-carbonyloxy)propane-1-sulfonic acid?
The IUPAC name of 1,1,3,3,3-pentafluoro-2-(tetracyclo[5.3.1.03,9.05,9]undecane-3-carbonyloxy)propane-1-sulfonic acid (CID 123238055) is 1,1,3,3,3-pentafluoro-2-(tetracyclo[5.3.1.03,9.05,9]undecane-3-carbonyloxy)propane-1-sulfonic acid.
What is the SMILES notation for 1,1,3,3,3-pentafluoro-2-(tetracyclo[5.3.1.03,9.05,9]undecane-3-carbonyloxy)propane-1-sulfonic acid?
The canonical SMILES for 1,1,3,3,3-pentafluoro-2-(tetracyclo[5.3.1.03,9.05,9]undecane-3-carbonyloxy)propane-1-sulfonic acid is O=C(OC(C(F)(F)F)C(F)(F)S(=O)(=O)O)C12CC3CC4CC(C1)C2(C4)C3.
What is the InChIKey of 1,1,3,3,3-pentafluoro-2-(tetracyclo[5.3.1.03,9.05,9]undecane-3-carbonyloxy)propane-1-sulfonic acid?
The InChIKey is STGNJGXRJPHQMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F5O5S/c16-14(17,18)10(15(19,20)26(22,23)24)25-11(21)13-5-8-1-7-2-9(6-13)12(13,3-7)4-8/h7-10H,1-6H2,(H,22,23,24).
What are the key properties of 1,1,3,3,3-pentafluoro-2-(tetracyclo[5.3.1.03,9.05,9]undecane-3-carbonyloxy)propane-1-sulfonic acid?
1,1,3,3,3-pentafluoro-2-(tetracyclo[5.3.1.03,9.05,9]undecane-3-carbonyloxy)propane-1-sulfonic acid has a molecular weight of 404.35 g/mol, XLogP of 3.16, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,3,3,3-pentafluoro-2-(tetracyclo[5.3.1.03,9.05,9]undecane-3-carbonyloxy)propane-1-sulfonic acid is sourced from PubChem (CID 123238055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).