2,2,3,3,4,4-hexafluoro-4-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)butane-1-sulfonate

C16H19F6O3S- — CID 140694094

IUPAC2,2,3,3,4,4-hexafluoro-4-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)butane-1-sulfonate
SMILESO=S(=O)([O-])CC(F)(F)C(F)(F)C(F)(F)C1CC2CC1C1C3CCC(C3)C21
InChIInChI=1S/C16H20F6O3S/c17-14(18,6-26(23,24)25)16(21,22)15(19,20)11-5-9-4-10(11)13-8-2-1-7(3-8)12(9)13/h7-13H,1-6H2,(H,23,24,25)/p-1
InChIKeyZADIMZZGYOXUMX-UHFFFAOYSA-M
MW405.38 g/mol
LogP3.76
Rot. Bonds5

About 2,2,3,3,4,4-hexafluoro-4-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)butane-1-sulfonate

2,2,3,3,4,4-hexafluoro-4-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)butane-1-sulfonate (PubChem CID 140694094) has the molecular formula C16H19F6O3S- and a molecular weight of 405.38 g/mol. Its IUPAC name is 2,2,3,3,4,4-hexafluoro-4-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)butane-1-sulfonate.

Molecular Properties

Compound Name2,2,3,3,4,4-hexafluoro-4-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)butane-1-sulfonate
PubChem CID140694094
Molecular FormulaC16H19F6O3S-
Molecular Weight405.38 g/mol
Exact Mass405.10
IUPAC Name2,2,3,3,4,4-hexafluoro-4-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)butane-1-sulfonate
SMILESO=S(=O)([O-])CC(F)(F)C(F)(F)C(F)(F)C1CC2CC1C1C3CCC(C3)C21
InChIInChI=1S/C16H20F6O3S/c17-14(18,6-26(23,24)25)16(21,22)15(19,20)11-5-9-4-10(11)13-8-2-1-7(3-8)12(9)13/h7-13H,1-6H2,(H,23,24,25)/p-1
InChIKeyZADIMZZGYOXUMX-UHFFFAOYSA-M
XLogP3.76
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.38
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,2,3,3,4,4-hexafluoro-4-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)butane-1-sulfonate?
The IUPAC name of 2,2,3,3,4,4-hexafluoro-4-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)butane-1-sulfonate (CID 140694094) is 2,2,3,3,4,4-hexafluoro-4-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)butane-1-sulfonate.
What is the SMILES notation for 2,2,3,3,4,4-hexafluoro-4-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)butane-1-sulfonate?
The canonical SMILES for 2,2,3,3,4,4-hexafluoro-4-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)butane-1-sulfonate is O=S(=O)([O-])CC(F)(F)C(F)(F)C(F)(F)C1CC2CC1C1C3CCC(C3)C21.
What is the InChIKey of 2,2,3,3,4,4-hexafluoro-4-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)butane-1-sulfonate?
The InChIKey is ZADIMZZGYOXUMX-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H20F6O3S/c17-14(18,6-26(23,24)25)16(21,22)15(19,20)11-5-9-4-10(11)13-8-2-1-7(3-8)12(9)13/h7-13H,1-6H2,(H,23,24,25)/p-1.
What are the key properties of 2,2,3,3,4,4-hexafluoro-4-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)butane-1-sulfonate?
2,2,3,3,4,4-hexafluoro-4-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)butane-1-sulfonate has a molecular weight of 405.38 g/mol, XLogP of 3.76, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3,3,4,4-hexafluoro-4-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)butane-1-sulfonate is sourced from PubChem (CID 140694094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).