3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-nonadecafluoro-1-hydroxyundecane-1-sulfonic acid

C11H5F19O4S — CID 163324019

IUPAC3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-nonadecafluoro-1-hydroxyundecane-1-sulfonic acid
SMILESO=S(=O)(O)C(O)CC(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)F
InChIInChI=1S/C11H5F19O4S/c12-3(13,1-2(31)35(32,33)34)4(14,15)5(16,17)6(18,19)7(20,21)8(22,23)9(24,25)10(26,27)11(28,29)30/h2,31H,1H2,(H,32,33,34)
InChIKeyQHPUGDMKHLYWBL-UHFFFAOYSA-N
MW594.19 g/mol
LogP5.23
Rot. Bonds10

About 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-nonadecafluoro-1-hydroxyundecane-1-sulfonic acid

3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-nonadecafluoro-1-hydroxyundecane-1-sulfonic acid (PubChem CID 163324019) has the molecular formula C11H5F19O4S and a molecular weight of 594.19 g/mol. Its IUPAC name is 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-nonadecafluoro-1-hydroxyundecane-1-sulfonic acid.

Molecular Properties

Compound Name3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-nonadecafluoro-1-hydroxyundecane-1-sulfonic acid
PubChem CID163324019
Molecular FormulaC11H5F19O4S
Molecular Weight594.19 g/mol
Exact Mass593.96
IUPAC Name3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-nonadecafluoro-1-hydroxyundecane-1-sulfonic acid
SMILESO=S(=O)(O)C(O)CC(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)F
InChIInChI=1S/C11H5F19O4S/c12-3(13,1-2(31)35(32,33)34)4(14,15)5(16,17)6(18,19)7(20,21)8(22,23)9(24,25)10(26,27)11(28,29)30/h2,31H,1H2,(H,32,33,34)
InChIKeyQHPUGDMKHLYWBL-UHFFFAOYSA-N
XLogP5.23
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.19
LogP ≤ 55.23
H-Bond Donors ≤ 52
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 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-nonadecafluoro-1-hydroxyundecane-1-sulfonic acid?
The IUPAC name of 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-nonadecafluoro-1-hydroxyundecane-1-sulfonic acid (CID 163324019) is 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-nonadecafluoro-1-hydroxyundecane-1-sulfonic acid.
What is the SMILES notation for 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-nonadecafluoro-1-hydroxyundecane-1-sulfonic acid?
The canonical SMILES for 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-nonadecafluoro-1-hydroxyundecane-1-sulfonic acid is O=S(=O)(O)C(O)CC(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)F.
What is the InChIKey of 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-nonadecafluoro-1-hydroxyundecane-1-sulfonic acid?
The InChIKey is QHPUGDMKHLYWBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H5F19O4S/c12-3(13,1-2(31)35(32,33)34)4(14,15)5(16,17)6(18,19)7(20,21)8(22,23)9(24,25)10(26,27)11(28,29)30/h2,31H,1H2,(H,32,33,34).
What are the key properties of 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-nonadecafluoro-1-hydroxyundecane-1-sulfonic acid?
3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-nonadecafluoro-1-hydroxyundecane-1-sulfonic acid has a molecular weight of 594.19 g/mol, XLogP of 5.23, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-nonadecafluoro-1-hydroxyundecane-1-sulfonic acid is sourced from PubChem (CID 163324019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).