3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctoxy)propane-1-sulfonic acid

C11H7F17O4S — CID 20734541

IUPAC3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctoxy)propane-1-sulfonic acid
SMILESO=S(=O)(O)CCCOC(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/C11H7F17O4S/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)32-2-1-3-33(29,30)31/h1-3H2,(H,29,30,31)
InChIKeyYMXLNELJIMKEHP-UHFFFAOYSA-N
MW558.21 g/mol
LogP5.25
Rot. Bonds11

About 3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctoxy)propane-1-sulfonic acid

3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctoxy)propane-1-sulfonic acid (PubChem CID 20734541) has the molecular formula C11H7F17O4S and a molecular weight of 558.21 g/mol. Its IUPAC name is 3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctoxy)propane-1-sulfonic acid.

Molecular Properties

Compound Name3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctoxy)propane-1-sulfonic acid
PubChem CID20734541
Molecular FormulaC11H7F17O4S
Molecular Weight558.21 g/mol
Exact Mass557.98
IUPAC Name3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctoxy)propane-1-sulfonic acid
SMILESO=S(=O)(O)CCCOC(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/C11H7F17O4S/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)32-2-1-3-33(29,30)31/h1-3H2,(H,29,30,31)
InChIKeyYMXLNELJIMKEHP-UHFFFAOYSA-N
XLogP5.25
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.21
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctoxy)propane-1-sulfonic acid?
The IUPAC name of 3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctoxy)propane-1-sulfonic acid (CID 20734541) is 3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctoxy)propane-1-sulfonic acid.
What is the SMILES notation for 3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctoxy)propane-1-sulfonic acid?
The canonical SMILES for 3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctoxy)propane-1-sulfonic acid is O=S(=O)(O)CCCOC(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-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctoxy)propane-1-sulfonic acid?
The InChIKey is YMXLNELJIMKEHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7F17O4S/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)32-2-1-3-33(29,30)31/h1-3H2,(H,29,30,31).
What are the key properties of 3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctoxy)propane-1-sulfonic acid?
3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctoxy)propane-1-sulfonic acid has a molecular weight of 558.21 g/mol, XLogP of 5.25, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctoxy)propane-1-sulfonic acid is sourced from PubChem (CID 20734541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).