2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11-icosafluoroundecyl benzenesulfonate

C17H8F20O3S — CID 86809716

IUPAC2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11-icosafluoroundecyl benzenesulfonate
SMILESO=S(=O)(OCC(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)c1ccccc1
InChIInChI=1S/C17H8F20O3S/c18-8(19)10(22,23)12(26,27)14(30,31)16(34,35)17(36,37)15(32,33)13(28,29)11(24,25)9(20,21)6-40-41(38,39)7-4-2-1-3-5-7/h1-5,8H,6H2
InChIKeyBZZHDGFVJWWOQD-UHFFFAOYSA-N
MW672.27 g/mol
LogP7.37
Rot. Bonds13

About 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11-icosafluoroundecyl benzenesulfonate

2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11-icosafluoroundecyl benzenesulfonate (PubChem CID 86809716) has the molecular formula C17H8F20O3S and a molecular weight of 672.27 g/mol. Its IUPAC name is 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11-icosafluoroundecyl benzenesulfonate.

Molecular Properties

Compound Name2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11-icosafluoroundecyl benzenesulfonate
PubChem CID86809716
Molecular FormulaC17H8F20O3S
Molecular Weight672.27 g/mol
Exact Mass671.99
IUPAC Name2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11-icosafluoroundecyl benzenesulfonate
SMILESO=S(=O)(OCC(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)c1ccccc1
InChIInChI=1S/C17H8F20O3S/c18-8(19)10(22,23)12(26,27)14(30,31)16(34,35)17(36,37)15(32,33)13(28,29)11(24,25)9(20,21)6-40-41(38,39)7-4-2-1-3-5-7/h1-5,8H,6H2
InChIKeyBZZHDGFVJWWOQD-UHFFFAOYSA-N
XLogP7.37
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500672.27
LogP ≤ 57.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11-icosafluoroundecyl benzenesulfonate?
The IUPAC name of 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11-icosafluoroundecyl benzenesulfonate (CID 86809716) is 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11-icosafluoroundecyl benzenesulfonate.
What is the SMILES notation for 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11-icosafluoroundecyl benzenesulfonate?
The canonical SMILES for 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11-icosafluoroundecyl benzenesulfonate is O=S(=O)(OCC(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)c1ccccc1.
What is the InChIKey of 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11-icosafluoroundecyl benzenesulfonate?
The InChIKey is BZZHDGFVJWWOQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H8F20O3S/c18-8(19)10(22,23)12(26,27)14(30,31)16(34,35)17(36,37)15(32,33)13(28,29)11(24,25)9(20,21)6-40-41(38,39)7-4-2-1-3-5-7/h1-5,8H,6H2.
What are the key properties of 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11-icosafluoroundecyl benzenesulfonate?
2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11-icosafluoroundecyl benzenesulfonate has a molecular weight of 672.27 g/mol, XLogP of 7.37, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11-icosafluoroundecyl benzenesulfonate is sourced from PubChem (CID 86809716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).