1,1,2,2-tetrafluoro-2-[1,1,2,2-tetrafluoro-4-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)butoxy]ethanesulfonic acid

C18H22F8O4S — CID 59409324

IUPAC1,1,2,2-tetrafluoro-2-[1,1,2,2-tetrafluoro-4-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)butoxy]ethanesulfonic acid
SMILESO=S(=O)(O)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)CCC1CC2CC1C1C3CCC(C3)C21
InChIInChI=1S/C18H22F8O4S/c19-15(20,16(21,22)30-17(23,24)18(25,26)31(27,28)29)4-3-8-5-11-7-12(8)14-10-2-1-9(6-10)13(11)14/h8-14H,1-7H2,(H,27,28,29)
InChIKeyAJXXBVZGTVVXGZ-UHFFFAOYSA-N
MW486.42 g/mol
LogP5.40
Rot. Bonds8

About 1,1,2,2-tetrafluoro-2-[1,1,2,2-tetrafluoro-4-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)butoxy]ethanesulfonic acid

1,1,2,2-tetrafluoro-2-[1,1,2,2-tetrafluoro-4-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)butoxy]ethanesulfonic acid (PubChem CID 59409324) has the molecular formula C18H22F8O4S and a molecular weight of 486.42 g/mol. Its IUPAC name is 1,1,2,2-tetrafluoro-2-[1,1,2,2-tetrafluoro-4-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)butoxy]ethanesulfonic acid.

Molecular Properties

Compound Name1,1,2,2-tetrafluoro-2-[1,1,2,2-tetrafluoro-4-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)butoxy]ethanesulfonic acid
PubChem CID59409324
Molecular FormulaC18H22F8O4S
Molecular Weight486.42 g/mol
Exact Mass486.11
IUPAC Name1,1,2,2-tetrafluoro-2-[1,1,2,2-tetrafluoro-4-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)butoxy]ethanesulfonic acid
SMILESO=S(=O)(O)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)CCC1CC2CC1C1C3CCC(C3)C21
InChIInChI=1S/C18H22F8O4S/c19-15(20,16(21,22)30-17(23,24)18(25,26)31(27,28)29)4-3-8-5-11-7-12(8)14-10-2-1-9(6-10)13(11)14/h8-14H,1-7H2,(H,27,28,29)
InChIKeyAJXXBVZGTVVXGZ-UHFFFAOYSA-N
XLogP5.40
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.42
LogP ≤ 55.40
H-Bond Donors ≤ 51
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 1,1,2,2-tetrafluoro-2-[1,1,2,2-tetrafluoro-4-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)butoxy]ethanesulfonic acid?
The IUPAC name of 1,1,2,2-tetrafluoro-2-[1,1,2,2-tetrafluoro-4-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)butoxy]ethanesulfonic acid (CID 59409324) is 1,1,2,2-tetrafluoro-2-[1,1,2,2-tetrafluoro-4-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)butoxy]ethanesulfonic acid.
What is the SMILES notation for 1,1,2,2-tetrafluoro-2-[1,1,2,2-tetrafluoro-4-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)butoxy]ethanesulfonic acid?
The canonical SMILES for 1,1,2,2-tetrafluoro-2-[1,1,2,2-tetrafluoro-4-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)butoxy]ethanesulfonic acid is O=S(=O)(O)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)CCC1CC2CC1C1C3CCC(C3)C21.
What is the InChIKey of 1,1,2,2-tetrafluoro-2-[1,1,2,2-tetrafluoro-4-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)butoxy]ethanesulfonic acid?
The InChIKey is AJXXBVZGTVVXGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22F8O4S/c19-15(20,16(21,22)30-17(23,24)18(25,26)31(27,28)29)4-3-8-5-11-7-12(8)14-10-2-1-9(6-10)13(11)14/h8-14H,1-7H2,(H,27,28,29).
What are the key properties of 1,1,2,2-tetrafluoro-2-[1,1,2,2-tetrafluoro-4-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)butoxy]ethanesulfonic acid?
1,1,2,2-tetrafluoro-2-[1,1,2,2-tetrafluoro-4-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)butoxy]ethanesulfonic acid has a molecular weight of 486.42 g/mol, XLogP of 5.40, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2,2-tetrafluoro-2-[1,1,2,2-tetrafluoro-4-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)butoxy]ethanesulfonic acid is sourced from PubChem (CID 59409324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).