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

C16H18F5O5S- — CID 58445680

IUPAC1,1,3,3,3-pentafluoro-2-(tetracyclo[6.2.1.13,6.02,7]dodecane-4-carbonyloxy)propane-1-sulfonate
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)/p-1
InChIKeyZOTBVTXZECNKOR-UHFFFAOYSA-M
MW417.37 g/mol
LogP2.92
Rot. Bonds4

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

1,1,3,3,3-pentafluoro-2-(tetracyclo[6.2.1.13,6.02,7]dodecane-4-carbonyloxy)propane-1-sulfonate (PubChem CID 58445680) has the molecular formula C16H18F5O5S- and a molecular weight of 417.37 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-sulfonate.

Molecular Properties

Compound Name1,1,3,3,3-pentafluoro-2-(tetracyclo[6.2.1.13,6.02,7]dodecane-4-carbonyloxy)propane-1-sulfonate
PubChem CID58445680
Molecular FormulaC16H18F5O5S-
Molecular Weight417.37 g/mol
Exact Mass417.08
IUPAC Name1,1,3,3,3-pentafluoro-2-(tetracyclo[6.2.1.13,6.02,7]dodecane-4-carbonyloxy)propane-1-sulfonate
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)/p-1
InChIKeyZOTBVTXZECNKOR-UHFFFAOYSA-M
XLogP2.92
TPSA83.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.37
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,1,3,3,3-pentafluoro-2-(tetracyclo[6.2.1.13,6.02,7]dodecane-4-carbonyloxy)propane-1-sulfonate?
The IUPAC name of 1,1,3,3,3-pentafluoro-2-(tetracyclo[6.2.1.13,6.02,7]dodecane-4-carbonyloxy)propane-1-sulfonate (CID 58445680) is 1,1,3,3,3-pentafluoro-2-(tetracyclo[6.2.1.13,6.02,7]dodecane-4-carbonyloxy)propane-1-sulfonate.
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-sulfonate?
The canonical SMILES for 1,1,3,3,3-pentafluoro-2-(tetracyclo[6.2.1.13,6.02,7]dodecane-4-carbonyloxy)propane-1-sulfonate 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-sulfonate?
The InChIKey is ZOTBVTXZECNKOR-UHFFFAOYSA-M. 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)/p-1.
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-sulfonate?
1,1,3,3,3-pentafluoro-2-(tetracyclo[6.2.1.13,6.02,7]dodecane-4-carbonyloxy)propane-1-sulfonate has a molecular weight of 417.37 g/mol, XLogP of 2.92, 4 rotatable bonds, 0 hydrogen bond donors, and 5 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-sulfonate is sourced from PubChem (CID 58445680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).