1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,11,11,11-henicosafluoro-10-oxoundecane-1-sulfonic acid

C11HF21O4S — CID 163324060

IUPAC1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,11,11,11-henicosafluoro-10-oxoundecane-1-sulfonic acid
SMILESO=C(C(F)(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)C(F)(F)S(=O)(=O)O
InChIInChI=1S/C11HF21O4S/c12-2(13,1(33)3(14,15)16)4(17,18)5(19,20)6(21,22)7(23,24)8(25,26)9(27,28)10(29,30)11(31,32)37(34,35)36/h(H,34,35,36)
InChIKeyZWUFEEQIDUWGKJ-UHFFFAOYSA-N
MW628.15 g/mol
LogP5.68
Rot. Bonds10

About 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,11,11,11-henicosafluoro-10-oxoundecane-1-sulfonic acid

1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,11,11,11-henicosafluoro-10-oxoundecane-1-sulfonic acid (PubChem CID 163324060) has the molecular formula C11HF21O4S and a molecular weight of 628.15 g/mol. Its IUPAC name is 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,11,11,11-henicosafluoro-10-oxoundecane-1-sulfonic acid.

Molecular Properties

Compound Name1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,11,11,11-henicosafluoro-10-oxoundecane-1-sulfonic acid
PubChem CID163324060
Molecular FormulaC11HF21O4S
Molecular Weight628.15 g/mol
Exact Mass627.93
IUPAC Name1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,11,11,11-henicosafluoro-10-oxoundecane-1-sulfonic acid
SMILESO=C(C(F)(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)C(F)(F)S(=O)(=O)O
InChIInChI=1S/C11HF21O4S/c12-2(13,1(33)3(14,15)16)4(17,18)5(19,20)6(21,22)7(23,24)8(25,26)9(27,28)10(29,30)11(31,32)37(34,35)36/h(H,34,35,36)
InChIKeyZWUFEEQIDUWGKJ-UHFFFAOYSA-N
XLogP5.68
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.15
LogP ≤ 55.68
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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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,11,11,11-henicosafluoro-10-oxoundecane-1-sulfonic acid?
The IUPAC name of 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,11,11,11-henicosafluoro-10-oxoundecane-1-sulfonic acid (CID 163324060) is 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,11,11,11-henicosafluoro-10-oxoundecane-1-sulfonic acid.
What is the SMILES notation for 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,11,11,11-henicosafluoro-10-oxoundecane-1-sulfonic acid?
The canonical SMILES for 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,11,11,11-henicosafluoro-10-oxoundecane-1-sulfonic acid is O=C(C(F)(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)C(F)(F)S(=O)(=O)O.
What is the InChIKey of 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,11,11,11-henicosafluoro-10-oxoundecane-1-sulfonic acid?
The InChIKey is ZWUFEEQIDUWGKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11HF21O4S/c12-2(13,1(33)3(14,15)16)4(17,18)5(19,20)6(21,22)7(23,24)8(25,26)9(27,28)10(29,30)11(31,32)37(34,35)36/h(H,34,35,36).
What are the key properties of 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,11,11,11-henicosafluoro-10-oxoundecane-1-sulfonic acid?
1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,11,11,11-henicosafluoro-10-oxoundecane-1-sulfonic acid has a molecular weight of 628.15 g/mol, XLogP of 5.68, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,11,11,11-henicosafluoro-10-oxoundecane-1-sulfonic acid is sourced from PubChem (CID 163324060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).