1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-hexadecafluoro-8-(trifluoromethoxy)octane-1-sulfonate

C9F19O4S- — CID 162679421

IUPAC1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-hexadecafluoro-8-(trifluoromethoxy)octane-1-sulfonate
SMILESO=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)F
InChIInChI=1S/C9HF19O4S/c10-1(11,3(14,15)5(18,19)7(22,23)32-9(26,27)28)2(12,13)4(16,17)6(20,21)8(24,25)33(29,30)31/h(H,29,30,31)/p-1
InChIKeyTTYOXVQDDBIUHB-UHFFFAOYSA-M
MW565.12 g/mol
LogP5.07
Rot. Bonds9

About 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-hexadecafluoro-8-(trifluoromethoxy)octane-1-sulfonate

1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-hexadecafluoro-8-(trifluoromethoxy)octane-1-sulfonate (PubChem CID 162679421) has the molecular formula C9F19O4S- and a molecular weight of 565.12 g/mol. Its IUPAC name is 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-hexadecafluoro-8-(trifluoromethoxy)octane-1-sulfonate.

Molecular Properties

Compound Name1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-hexadecafluoro-8-(trifluoromethoxy)octane-1-sulfonate
PubChem CID162679421
Molecular FormulaC9F19O4S-
Molecular Weight565.12 g/mol
Exact Mass564.92
IUPAC Name1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-hexadecafluoro-8-(trifluoromethoxy)octane-1-sulfonate
SMILESO=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)F
InChIInChI=1S/C9HF19O4S/c10-1(11,3(14,15)5(18,19)7(22,23)32-9(26,27)28)2(12,13)4(16,17)6(20,21)8(24,25)33(29,30)31/h(H,29,30,31)/p-1
InChIKeyTTYOXVQDDBIUHB-UHFFFAOYSA-M
XLogP5.07
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.12
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-hexadecafluoro-8-(trifluoromethoxy)octane-1-sulfonate with MolForge

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Related Compounds

PEFAS(n8)
CID 139594531
PEFAS(n9)
CID 162679369
PEFAS(n10)
CID 162679382
PEFAS(n11)
CID 162679393
Ether-PFSA
CID 168509881
PFSA-SF5-Ether
CID 168509886
Potassium 3-oxaperfluorononane sulfonate
CID 102104699
ME-PFSAs(n7)
CID 139594534
9-(Perfluoromethoxy)perfluorononane sulfonic acid
CID 139594776
11H-perfluoro-3-oxaundecanesulfonic acid
CID 139595277
OPFLSA_ii n=7
CID 139595773
7-(Perfluoromethoxy)perfluoroheptane sulfonic acid
CID 139596291

Frequently Asked Questions

What is the IUPAC name of 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-hexadecafluoro-8-(trifluoromethoxy)octane-1-sulfonate?
The IUPAC name of 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-hexadecafluoro-8-(trifluoromethoxy)octane-1-sulfonate (CID 162679421) is 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-hexadecafluoro-8-(trifluoromethoxy)octane-1-sulfonate.
What is the SMILES notation for 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-hexadecafluoro-8-(trifluoromethoxy)octane-1-sulfonate?
The canonical SMILES for 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-hexadecafluoro-8-(trifluoromethoxy)octane-1-sulfonate is O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)F.
What is the InChIKey of 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-hexadecafluoro-8-(trifluoromethoxy)octane-1-sulfonate?
The InChIKey is TTYOXVQDDBIUHB-UHFFFAOYSA-M. The full InChI is InChI=1S/C9HF19O4S/c10-1(11,3(14,15)5(18,19)7(22,23)32-9(26,27)28)2(12,13)4(16,17)6(20,21)8(24,25)33(29,30)31/h(H,29,30,31)/p-1.
What are the key properties of 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-hexadecafluoro-8-(trifluoromethoxy)octane-1-sulfonate?
1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-hexadecafluoro-8-(trifluoromethoxy)octane-1-sulfonate has a molecular weight of 565.12 g/mol, XLogP of 5.07, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-hexadecafluoro-8-(trifluoromethoxy)octane-1-sulfonate is sourced from PubChem (CID 162679421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).