1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-octadecafluoro-9-(pentafluoro-λ6-sulfanyl)nonane-1-sulfonic acid

C9HF23O3S2 — CID 139595118

IUPAC1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-octadecafluoro-9-(pentafluoro-λ6-sulfanyl)nonane-1-sulfonic acid
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)C(F)(F)S(F)(F)(F)(F)F
InChIInChI=1S/C9HF23O3S2/c10-1(11,2(12,13)4(16,17)6(20,21)8(24,25)36(33,34)35)3(14,15)5(18,19)7(22,23)9(26,27)37(28,29,30,31)32/h(H,33,34,35)
InChIKeyGQDNCVBSGIWYLZ-UHFFFAOYSA-N
MW658.19 g/mol
LogP7.81
Rot. Bonds10

About 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-octadecafluoro-9-(pentafluoro-λ6-sulfanyl)nonane-1-sulfonic acid

1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-octadecafluoro-9-(pentafluoro-λ6-sulfanyl)nonane-1-sulfonic acid (PubChem CID 139595118) has the molecular formula C9HF23O3S2 and a molecular weight of 658.19 g/mol. Its IUPAC name is 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-octadecafluoro-9-(pentafluoro-λ6-sulfanyl)nonane-1-sulfonic acid.

Molecular Properties

Compound Name1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-octadecafluoro-9-(pentafluoro-λ6-sulfanyl)nonane-1-sulfonic acid
PubChem CID139595118
Molecular FormulaC9HF23O3S2
Molecular Weight658.19 g/mol
Exact Mass657.90
IUPAC Name1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-octadecafluoro-9-(pentafluoro-λ6-sulfanyl)nonane-1-sulfonic acid
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)C(F)(F)S(F)(F)(F)(F)F
InChIInChI=1S/C9HF23O3S2/c10-1(11,2(12,13)4(16,17)6(20,21)8(24,25)36(33,34)35)3(14,15)5(18,19)7(22,23)9(26,27)37(28,29,30,31)32/h(H,33,34,35)
InChIKeyGQDNCVBSGIWYLZ-UHFFFAOYSA-N
XLogP7.81
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.19
LogP ≤ 57.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-octadecafluoro-9-(pentafluoro-λ6-sulfanyl)nonane-1-sulfonic acid?
The IUPAC name of 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-octadecafluoro-9-(pentafluoro-λ6-sulfanyl)nonane-1-sulfonic acid (CID 139595118) is 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-octadecafluoro-9-(pentafluoro-λ6-sulfanyl)nonane-1-sulfonic acid.
What is the SMILES notation for 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-octadecafluoro-9-(pentafluoro-λ6-sulfanyl)nonane-1-sulfonic acid?
The canonical SMILES for 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-octadecafluoro-9-(pentafluoro-λ6-sulfanyl)nonane-1-sulfonic acid 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)C(F)(F)S(F)(F)(F)(F)F.
What is the InChIKey of 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-octadecafluoro-9-(pentafluoro-λ6-sulfanyl)nonane-1-sulfonic acid?
The InChIKey is GQDNCVBSGIWYLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9HF23O3S2/c10-1(11,2(12,13)4(16,17)6(20,21)8(24,25)36(33,34)35)3(14,15)5(18,19)7(22,23)9(26,27)37(28,29,30,31)32/h(H,33,34,35).
What are the key properties of 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-octadecafluoro-9-(pentafluoro-λ6-sulfanyl)nonane-1-sulfonic acid?
1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-octadecafluoro-9-(pentafluoro-λ6-sulfanyl)nonane-1-sulfonic acid has a molecular weight of 658.19 g/mol, XLogP of 7.81, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-octadecafluoro-9-(pentafluoro-λ6-sulfanyl)nonane-1-sulfonic acid is sourced from PubChem (CID 139595118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).