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

C9HF19O4S — CID 168509881

IUPAC1,1,2,2,3,3,4,5,5,6,6,7,7,8,8,8-hexadecafluoro-4-(trifluoromethoxy)octane-1-sulfonic acid
SMILESO=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(OC(F)(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C9HF19O4S/c10-1(11,4(16,17)7(21,22)23)2(12,13)6(20,32-9(26,27)28)3(14,15)5(18,19)8(24,25)33(29,30)31/h(H,29,30,31)
InChIKeyFRDXFFRWOXXDQG-UHFFFAOYSA-N
MW566.13 g/mol
LogP5.41
Rot. Bonds8

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

1,1,2,2,3,3,4,5,5,6,6,7,7,8,8,8-hexadecafluoro-4-(trifluoromethoxy)octane-1-sulfonic acid (PubChem CID 168509881) has the molecular formula C9HF19O4S and a molecular weight of 566.13 g/mol. Its IUPAC name is 1,1,2,2,3,3,4,5,5,6,6,7,7,8,8,8-hexadecafluoro-4-(trifluoromethoxy)octane-1-sulfonic acid.

Molecular Properties

Compound Name1,1,2,2,3,3,4,5,5,6,6,7,7,8,8,8-hexadecafluoro-4-(trifluoromethoxy)octane-1-sulfonic acid
PubChem CID168509881
Molecular FormulaC9HF19O4S
Molecular Weight566.13 g/mol
Exact Mass565.93
IUPAC Name1,1,2,2,3,3,4,5,5,6,6,7,7,8,8,8-hexadecafluoro-4-(trifluoromethoxy)octane-1-sulfonic acid
SMILESO=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(OC(F)(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C9HF19O4S/c10-1(11,4(16,17)7(21,22)23)2(12,13)6(20,32-9(26,27)28)3(14,15)5(18,19)8(24,25)33(29,30)31/h(H,29,30,31)
InChIKeyFRDXFFRWOXXDQG-UHFFFAOYSA-N
XLogP5.41
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.13
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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 1,1,2,2,3,3,4,5,5,6,6,7,7,8,8,8-hexadecafluoro-4-(trifluoromethoxy)octane-1-sulfonic acid?
The IUPAC name of 1,1,2,2,3,3,4,5,5,6,6,7,7,8,8,8-hexadecafluoro-4-(trifluoromethoxy)octane-1-sulfonic acid (CID 168509881) is 1,1,2,2,3,3,4,5,5,6,6,7,7,8,8,8-hexadecafluoro-4-(trifluoromethoxy)octane-1-sulfonic acid.
What is the SMILES notation for 1,1,2,2,3,3,4,5,5,6,6,7,7,8,8,8-hexadecafluoro-4-(trifluoromethoxy)octane-1-sulfonic acid?
The canonical SMILES for 1,1,2,2,3,3,4,5,5,6,6,7,7,8,8,8-hexadecafluoro-4-(trifluoromethoxy)octane-1-sulfonic acid is O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(OC(F)(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 1,1,2,2,3,3,4,5,5,6,6,7,7,8,8,8-hexadecafluoro-4-(trifluoromethoxy)octane-1-sulfonic acid?
The InChIKey is FRDXFFRWOXXDQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9HF19O4S/c10-1(11,4(16,17)7(21,22)23)2(12,13)6(20,32-9(26,27)28)3(14,15)5(18,19)8(24,25)33(29,30)31/h(H,29,30,31).
What are the key properties of 1,1,2,2,3,3,4,5,5,6,6,7,7,8,8,8-hexadecafluoro-4-(trifluoromethoxy)octane-1-sulfonic acid?
1,1,2,2,3,3,4,5,5,6,6,7,7,8,8,8-hexadecafluoro-4-(trifluoromethoxy)octane-1-sulfonic acid has a molecular weight of 566.13 g/mol, XLogP of 5.41, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2,2,3,3,4,5,5,6,6,7,7,8,8,8-hexadecafluoro-4-(trifluoromethoxy)octane-1-sulfonic acid is sourced from PubChem (CID 168509881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).