1,1,3,3,3-pentafluoro-2-(tetracyclo[6.2.1.13,6.02,7]dodecane-4-carbonyloxy)propane-1-sulfonic acid

C16H19F5O5S — CID 58445681

IUPAC1,1,3,3,3-pentafluoro-2-(tetracyclo[6.2.1.13,6.02,7]dodecane-4-carbonyloxy)propane-1-sulfonic acid
SMILESO=C(OC(C(F)(F)F)C(F)(F)S(=O)(=O)O)C1CC2CC1C1C3CCC(C3)C21
InChIInChI=1S/C16H19F5O5S/c17-15(18,19)14(16(20,21)27(23,24)25)26-13(22)10-5-8-4-9(10)12-7-2-1-6(3-7)11(8)12/h6-12,14H,1-5H2,(H,23,24,25)
InChIKeyZOTBVTXZECNKOR-UHFFFAOYSA-N
MW418.38 g/mol
LogP3.26
Rot. Bonds4

About 1,1,3,3,3-pentafluoro-2-(tetracyclo[6.2.1.13,6.02,7]dodecane-4-carbonyloxy)propane-1-sulfonic acid

1,1,3,3,3-pentafluoro-2-(tetracyclo[6.2.1.13,6.02,7]dodecane-4-carbonyloxy)propane-1-sulfonic acid (PubChem CID 58445681) has the molecular formula C16H19F5O5S and a molecular weight of 418.38 g/mol. Its IUPAC name is 1,1,3,3,3-pentafluoro-2-(tetracyclo[6.2.1.13,6.02,7]dodecane-4-carbonyloxy)propane-1-sulfonic acid.

Molecular Properties

Compound Name1,1,3,3,3-pentafluoro-2-(tetracyclo[6.2.1.13,6.02,7]dodecane-4-carbonyloxy)propane-1-sulfonic acid
PubChem CID58445681
Molecular FormulaC16H19F5O5S
Molecular Weight418.38 g/mol
Exact Mass418.09
IUPAC Name1,1,3,3,3-pentafluoro-2-(tetracyclo[6.2.1.13,6.02,7]dodecane-4-carbonyloxy)propane-1-sulfonic acid
SMILESO=C(OC(C(F)(F)F)C(F)(F)S(=O)(=O)O)C1CC2CC1C1C3CCC(C3)C21
InChIInChI=1S/C16H19F5O5S/c17-15(18,19)14(16(20,21)27(23,24)25)26-13(22)10-5-8-4-9(10)12-7-2-1-6(3-7)11(8)12/h6-12,14H,1-5H2,(H,23,24,25)
InChIKeyZOTBVTXZECNKOR-UHFFFAOYSA-N
XLogP3.26
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.38
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyclooctane_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 1,1,3,3,3-pentafluoro-2-(tetracyclo[6.2.1.13,6.02,7]dodecane-4-carbonyloxy)propane-1-sulfonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1,1,3,3,3-pentafluoro-2-(tetracyclo[6.2.1.13,6.02,7]dodecane-4-carbonyloxy)propane-1-sulfonic acid?
The IUPAC name of 1,1,3,3,3-pentafluoro-2-(tetracyclo[6.2.1.13,6.02,7]dodecane-4-carbonyloxy)propane-1-sulfonic acid (CID 58445681) is 1,1,3,3,3-pentafluoro-2-(tetracyclo[6.2.1.13,6.02,7]dodecane-4-carbonyloxy)propane-1-sulfonic acid.
What is the SMILES notation for 1,1,3,3,3-pentafluoro-2-(tetracyclo[6.2.1.13,6.02,7]dodecane-4-carbonyloxy)propane-1-sulfonic acid?
The canonical SMILES for 1,1,3,3,3-pentafluoro-2-(tetracyclo[6.2.1.13,6.02,7]dodecane-4-carbonyloxy)propane-1-sulfonic acid is O=C(OC(C(F)(F)F)C(F)(F)S(=O)(=O)O)C1CC2CC1C1C3CCC(C3)C21.
What is the InChIKey of 1,1,3,3,3-pentafluoro-2-(tetracyclo[6.2.1.13,6.02,7]dodecane-4-carbonyloxy)propane-1-sulfonic acid?
The InChIKey is ZOTBVTXZECNKOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F5O5S/c17-15(18,19)14(16(20,21)27(23,24)25)26-13(22)10-5-8-4-9(10)12-7-2-1-6(3-7)11(8)12/h6-12,14H,1-5H2,(H,23,24,25).
What are the key properties of 1,1,3,3,3-pentafluoro-2-(tetracyclo[6.2.1.13,6.02,7]dodecane-4-carbonyloxy)propane-1-sulfonic acid?
1,1,3,3,3-pentafluoro-2-(tetracyclo[6.2.1.13,6.02,7]dodecane-4-carbonyloxy)propane-1-sulfonic acid has a molecular weight of 418.38 g/mol, XLogP of 3.26, 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[6.2.1.13,6.02,7]dodecane-4-carbonyloxy)propane-1-sulfonic acid is sourced from PubChem (CID 58445681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).