2,3,3,4,4,4-hexafluoro-1-oxo-1-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyloxy)butane-2-sulfonic acid

C16H18F6O5S — CID 89040658

IUPAC2,3,3,4,4,4-hexafluoro-1-oxo-1-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyloxy)butane-2-sulfonic acid
SMILESO=C(OC1CC2CC1C1C3CCC(C3)C21)C(F)(C(F)(F)C(F)(F)F)S(=O)(=O)O
InChIInChI=1S/C16H18F6O5S/c17-14(28(24,25)26,15(18,19)16(20,21)22)13(23)27-10-5-8-4-9(10)12-7-2-1-6(3-7)11(8)12/h6-12H,1-5H2,(H,24,25,26)
InChIKeyAPANXHPKHRZCBZ-UHFFFAOYSA-N
MW436.37 g/mol
LogP3.35
Rot. Bonds4

About 2,3,3,4,4,4-hexafluoro-1-oxo-1-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyloxy)butane-2-sulfonic acid

2,3,3,4,4,4-hexafluoro-1-oxo-1-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyloxy)butane-2-sulfonic acid (PubChem CID 89040658) has the molecular formula C16H18F6O5S and a molecular weight of 436.37 g/mol. Its IUPAC name is 2,3,3,4,4,4-hexafluoro-1-oxo-1-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyloxy)butane-2-sulfonic acid.

Molecular Properties

Compound Name2,3,3,4,4,4-hexafluoro-1-oxo-1-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyloxy)butane-2-sulfonic acid
PubChem CID89040658
Molecular FormulaC16H18F6O5S
Molecular Weight436.37 g/mol
Exact Mass436.08
IUPAC Name2,3,3,4,4,4-hexafluoro-1-oxo-1-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyloxy)butane-2-sulfonic acid
SMILESO=C(OC1CC2CC1C1C3CCC(C3)C21)C(F)(C(F)(F)C(F)(F)F)S(=O)(=O)O
InChIInChI=1S/C16H18F6O5S/c17-14(28(24,25)26,15(18,19)16(20,21)22)13(23)27-10-5-8-4-9(10)12-7-2-1-6(3-7)11(8)12/h6-12H,1-5H2,(H,24,25,26)
InChIKeyAPANXHPKHRZCBZ-UHFFFAOYSA-N
XLogP3.35
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.37
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 2,3,3,4,4,4-hexafluoro-1-oxo-1-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyloxy)butane-2-sulfonic acid?
The IUPAC name of 2,3,3,4,4,4-hexafluoro-1-oxo-1-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyloxy)butane-2-sulfonic acid (CID 89040658) is 2,3,3,4,4,4-hexafluoro-1-oxo-1-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyloxy)butane-2-sulfonic acid.
What is the SMILES notation for 2,3,3,4,4,4-hexafluoro-1-oxo-1-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyloxy)butane-2-sulfonic acid?
The canonical SMILES for 2,3,3,4,4,4-hexafluoro-1-oxo-1-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyloxy)butane-2-sulfonic acid is O=C(OC1CC2CC1C1C3CCC(C3)C21)C(F)(C(F)(F)C(F)(F)F)S(=O)(=O)O.
What is the InChIKey of 2,3,3,4,4,4-hexafluoro-1-oxo-1-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyloxy)butane-2-sulfonic acid?
The InChIKey is APANXHPKHRZCBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F6O5S/c17-14(28(24,25)26,15(18,19)16(20,21)22)13(23)27-10-5-8-4-9(10)12-7-2-1-6(3-7)11(8)12/h6-12H,1-5H2,(H,24,25,26).
What are the key properties of 2,3,3,4,4,4-hexafluoro-1-oxo-1-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyloxy)butane-2-sulfonic acid?
2,3,3,4,4,4-hexafluoro-1-oxo-1-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyloxy)butane-2-sulfonic acid has a molecular weight of 436.37 g/mol, XLogP of 3.35, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,3,4,4,4-hexafluoro-1-oxo-1-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyloxy)butane-2-sulfonic acid is sourced from PubChem (CID 89040658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).