sodium 3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctoxy)-2-hydroxypropane-1-sulfonate

C11H6F17NaO5S — CID 23707429

IUPACsodium 3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctoxy)-2-hydroxypropane-1-sulfonate
SMILESO=S(=O)([O-])CC(O)COC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.[Na+]
InChIInChI=1S/C11H7F17O5S.Na/c12-4(13,6(16,17)8(20,21)10(24,25)26)5(14,15)7(18,19)9(22,23)11(27,28)33-1-3(29)2-34(30,31)32;/h3,29H,1-2H2,(H,30,31,32);/q;+1/p-1
InChIKeySYFBSLQVTSNHRZ-UHFFFAOYSA-M
MW596.19 g/mol
LogP0.88
Rot. Bonds11

About sodium 3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctoxy)-2-hydroxypropane-1-sulfonate

sodium 3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctoxy)-2-hydroxypropane-1-sulfonate (PubChem CID 23707429) has the molecular formula C11H6F17NaO5S and a molecular weight of 596.19 g/mol. Its IUPAC name is sodium 3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctoxy)-2-hydroxypropane-1-sulfonate.

Molecular Properties

Compound Namesodium 3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctoxy)-2-hydroxypropane-1-sulfonate
PubChem CID23707429
Molecular FormulaC11H6F17NaO5S
Molecular Weight596.19 g/mol
Exact Mass595.96
IUPAC Namesodium 3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctoxy)-2-hydroxypropane-1-sulfonate
SMILESO=S(=O)([O-])CC(O)COC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.[Na+]
InChIInChI=1S/C11H7F17O5S.Na/c12-4(13,6(16,17)8(20,21)10(24,25)26)5(14,15)7(18,19)9(22,23)11(27,28)33-1-3(29)2-34(30,31)32;/h3,29H,1-2H2,(H,30,31,32);/q;+1/p-1
InChIKeySYFBSLQVTSNHRZ-UHFFFAOYSA-M
XLogP0.88
TPSA86.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500596.19
LogP ≤ 50.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 sodium 3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctoxy)-2-hydroxypropane-1-sulfonate?
The IUPAC name of sodium 3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctoxy)-2-hydroxypropane-1-sulfonate (CID 23707429) is sodium 3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctoxy)-2-hydroxypropane-1-sulfonate.
What is the SMILES notation for sodium 3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctoxy)-2-hydroxypropane-1-sulfonate?
The canonical SMILES for sodium 3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctoxy)-2-hydroxypropane-1-sulfonate is O=S(=O)([O-])CC(O)COC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.[Na+].
What is the InChIKey of sodium 3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctoxy)-2-hydroxypropane-1-sulfonate?
The InChIKey is SYFBSLQVTSNHRZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H7F17O5S.Na/c12-4(13,6(16,17)8(20,21)10(24,25)26)5(14,15)7(18,19)9(22,23)11(27,28)33-1-3(29)2-34(30,31)32;/h3,29H,1-2H2,(H,30,31,32);/q;+1/p-1.
What are the key properties of sodium 3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctoxy)-2-hydroxypropane-1-sulfonate?
sodium 3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctoxy)-2-hydroxypropane-1-sulfonate has a molecular weight of 596.19 g/mol, XLogP of 0.88, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctoxy)-2-hydroxypropane-1-sulfonate is sourced from PubChem (CID 23707429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).