1,1,3,3,3-pentafluoro-2-(tricyclo[5.2.1.02,6]decane-8-carbonyloxy)propane-1-sulfonic acid

C14H17F5O5S — CID 88902051

IUPAC1,1,3,3,3-pentafluoro-2-(tricyclo[5.2.1.02,6]decane-8-carbonyloxy)propane-1-sulfonic acid
SMILESO=C(OC(C(F)(F)F)C(F)(F)S(=O)(=O)O)C1CC2CC1C1CCCC21
InChIInChI=1S/C14H17F5O5S/c15-13(16,17)12(14(18,19)25(21,22)23)24-11(20)10-5-6-4-9(10)8-3-1-2-7(6)8/h6-10,12H,1-5H2,(H,21,22,23)
InChIKeyZDXLUYINYCJENB-UHFFFAOYSA-N
MW392.34 g/mol
LogP3.01
Rot. Bonds4

About 1,1,3,3,3-pentafluoro-2-(tricyclo[5.2.1.02,6]decane-8-carbonyloxy)propane-1-sulfonic acid

1,1,3,3,3-pentafluoro-2-(tricyclo[5.2.1.02,6]decane-8-carbonyloxy)propane-1-sulfonic acid (PubChem CID 88902051) has the molecular formula C14H17F5O5S and a molecular weight of 392.34 g/mol. Its IUPAC name is 1,1,3,3,3-pentafluoro-2-(tricyclo[5.2.1.02,6]decane-8-carbonyloxy)propane-1-sulfonic acid.

Molecular Properties

Compound Name1,1,3,3,3-pentafluoro-2-(tricyclo[5.2.1.02,6]decane-8-carbonyloxy)propane-1-sulfonic acid
PubChem CID88902051
Molecular FormulaC14H17F5O5S
Molecular Weight392.34 g/mol
Exact Mass392.07
IUPAC Name1,1,3,3,3-pentafluoro-2-(tricyclo[5.2.1.02,6]decane-8-carbonyloxy)propane-1-sulfonic acid
SMILESO=C(OC(C(F)(F)F)C(F)(F)S(=O)(=O)O)C1CC2CC1C1CCCC21
InChIInChI=1S/C14H17F5O5S/c15-13(16,17)12(14(18,19)25(21,22)23)24-11(20)10-5-6-4-9(10)8-3-1-2-7(6)8/h6-10,12H,1-5H2,(H,21,22,23)
InChIKeyZDXLUYINYCJENB-UHFFFAOYSA-N
XLogP3.01
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.34
LogP ≤ 53.01
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-(tricyclo[5.2.1.02,6]decane-8-carbonyloxy)propane-1-sulfonic acid?
The IUPAC name of 1,1,3,3,3-pentafluoro-2-(tricyclo[5.2.1.02,6]decane-8-carbonyloxy)propane-1-sulfonic acid (CID 88902051) is 1,1,3,3,3-pentafluoro-2-(tricyclo[5.2.1.02,6]decane-8-carbonyloxy)propane-1-sulfonic acid.
What is the SMILES notation for 1,1,3,3,3-pentafluoro-2-(tricyclo[5.2.1.02,6]decane-8-carbonyloxy)propane-1-sulfonic acid?
The canonical SMILES for 1,1,3,3,3-pentafluoro-2-(tricyclo[5.2.1.02,6]decane-8-carbonyloxy)propane-1-sulfonic acid is O=C(OC(C(F)(F)F)C(F)(F)S(=O)(=O)O)C1CC2CC1C1CCCC21.
What is the InChIKey of 1,1,3,3,3-pentafluoro-2-(tricyclo[5.2.1.02,6]decane-8-carbonyloxy)propane-1-sulfonic acid?
The InChIKey is ZDXLUYINYCJENB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F5O5S/c15-13(16,17)12(14(18,19)25(21,22)23)24-11(20)10-5-6-4-9(10)8-3-1-2-7(6)8/h6-10,12H,1-5H2,(H,21,22,23).
What are the key properties of 1,1,3,3,3-pentafluoro-2-(tricyclo[5.2.1.02,6]decane-8-carbonyloxy)propane-1-sulfonic acid?
1,1,3,3,3-pentafluoro-2-(tricyclo[5.2.1.02,6]decane-8-carbonyloxy)propane-1-sulfonic acid has a molecular weight of 392.34 g/mol, XLogP of 3.01, 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-(tricyclo[5.2.1.02,6]decane-8-carbonyloxy)propane-1-sulfonic acid is sourced from PubChem (CID 88902051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).