1,1,2,2,3,3,4,4-octafluoro-4-[2-[4-[2-(1,1,2,2,3,3,4,4-octafluoro-4-oxidoperoxysulfanylbutoxy)ethyl]phenyl]ethoxy]butane-1-sulfonate

C18H12F16O8S2-2 — CID 58616405

IUPAC1,1,2,2,3,3,4,4-octafluoro-4-[2-[4-[2-(1,1,2,2,3,3,4,4-octafluoro-4-oxidoperoxysulfanylbutoxy)ethyl]phenyl]ethoxy]butane-1-sulfonate
SMILESO=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)OCCc1ccc(CCOC(F)(F)C(F)(F)C(F)(F)C(F)(F)SOO[O-])cc1
InChIInChI=1S/C18H14F16O8S2/c19-11(20,13(23,24)17(31,32)43-42-41-35)15(27,28)39-7-5-9-1-3-10(4-2-9)6-8-40-16(29,30)12(21,22)14(25,26)18(33,34)44(36,37)38/h1-4,35H,5-8H2,(H,36,37,38)/p-2
InChIKeyXYCHFKYZTJDMOD-UHFFFAOYSA-L
MW724.39 g/mol
LogP5.13
Rot. Bonds18

About 1,1,2,2,3,3,4,4-octafluoro-4-[2-[4-[2-(1,1,2,2,3,3,4,4-octafluoro-4-oxidoperoxysulfanylbutoxy)ethyl]phenyl]ethoxy]butane-1-sulfonate

1,1,2,2,3,3,4,4-octafluoro-4-[2-[4-[2-(1,1,2,2,3,3,4,4-octafluoro-4-oxidoperoxysulfanylbutoxy)ethyl]phenyl]ethoxy]butane-1-sulfonate (PubChem CID 58616405) has the molecular formula C18H12F16O8S2-2 and a molecular weight of 724.39 g/mol. Its IUPAC name is 1,1,2,2,3,3,4,4-octafluoro-4-[2-[4-[2-(1,1,2,2,3,3,4,4-octafluoro-4-oxidoperoxysulfanylbutoxy)ethyl]phenyl]ethoxy]butane-1-sulfonate.

Molecular Properties

Compound Name1,1,2,2,3,3,4,4-octafluoro-4-[2-[4-[2-(1,1,2,2,3,3,4,4-octafluoro-4-oxidoperoxysulfanylbutoxy)ethyl]phenyl]ethoxy]butane-1-sulfonate
PubChem CID58616405
Molecular FormulaC18H12F16O8S2-2
Molecular Weight724.39 g/mol
Exact Mass723.97
IUPAC Name1,1,2,2,3,3,4,4-octafluoro-4-[2-[4-[2-(1,1,2,2,3,3,4,4-octafluoro-4-oxidoperoxysulfanylbutoxy)ethyl]phenyl]ethoxy]butane-1-sulfonate
SMILESO=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)OCCc1ccc(CCOC(F)(F)C(F)(F)C(F)(F)C(F)(F)SOO[O-])cc1
InChIInChI=1S/C18H14F16O8S2/c19-11(20,13(23,24)17(31,32)43-42-41-35)15(27,28)39-7-5-9-1-3-10(4-2-9)6-8-40-16(29,30)12(21,22)14(25,26)18(33,34)44(36,37)38/h1-4,35H,5-8H2,(H,36,37,38)/p-2
InChIKeyXYCHFKYZTJDMOD-UHFFFAOYSA-L
XLogP5.13
TPSA117.18 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds18
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500724.39
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

Analyze 1,1,2,2,3,3,4,4-octafluoro-4-[2-[4-[2-(1,1,2,2,3,3,4,4-octafluoro-4-oxidoperoxysulfanylbutoxy)ethyl]phenyl]ethoxy]butane-1-sulfonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1,1,2,2,3,3,4,4-octafluoro-4-[2-[4-[2-(1,1,2,2,3,3,4,4-octafluoro-4-oxidoperoxysulfanylbutoxy)ethyl]phenyl]ethoxy]butane-1-sulfonate?
The IUPAC name of 1,1,2,2,3,3,4,4-octafluoro-4-[2-[4-[2-(1,1,2,2,3,3,4,4-octafluoro-4-oxidoperoxysulfanylbutoxy)ethyl]phenyl]ethoxy]butane-1-sulfonate (CID 58616405) is 1,1,2,2,3,3,4,4-octafluoro-4-[2-[4-[2-(1,1,2,2,3,3,4,4-octafluoro-4-oxidoperoxysulfanylbutoxy)ethyl]phenyl]ethoxy]butane-1-sulfonate.
What is the SMILES notation for 1,1,2,2,3,3,4,4-octafluoro-4-[2-[4-[2-(1,1,2,2,3,3,4,4-octafluoro-4-oxidoperoxysulfanylbutoxy)ethyl]phenyl]ethoxy]butane-1-sulfonate?
The canonical SMILES for 1,1,2,2,3,3,4,4-octafluoro-4-[2-[4-[2-(1,1,2,2,3,3,4,4-octafluoro-4-oxidoperoxysulfanylbutoxy)ethyl]phenyl]ethoxy]butane-1-sulfonate is O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)OCCc1ccc(CCOC(F)(F)C(F)(F)C(F)(F)C(F)(F)SOO[O-])cc1.
What is the InChIKey of 1,1,2,2,3,3,4,4-octafluoro-4-[2-[4-[2-(1,1,2,2,3,3,4,4-octafluoro-4-oxidoperoxysulfanylbutoxy)ethyl]phenyl]ethoxy]butane-1-sulfonate?
The InChIKey is XYCHFKYZTJDMOD-UHFFFAOYSA-L. The full InChI is InChI=1S/C18H14F16O8S2/c19-11(20,13(23,24)17(31,32)43-42-41-35)15(27,28)39-7-5-9-1-3-10(4-2-9)6-8-40-16(29,30)12(21,22)14(25,26)18(33,34)44(36,37)38/h1-4,35H,5-8H2,(H,36,37,38)/p-2.
What are the key properties of 1,1,2,2,3,3,4,4-octafluoro-4-[2-[4-[2-(1,1,2,2,3,3,4,4-octafluoro-4-oxidoperoxysulfanylbutoxy)ethyl]phenyl]ethoxy]butane-1-sulfonate?
1,1,2,2,3,3,4,4-octafluoro-4-[2-[4-[2-(1,1,2,2,3,3,4,4-octafluoro-4-oxidoperoxysulfanylbutoxy)ethyl]phenyl]ethoxy]butane-1-sulfonate has a molecular weight of 724.39 g/mol, XLogP of 5.13, 18 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2,2,3,3,4,4-octafluoro-4-[2-[4-[2-(1,1,2,2,3,3,4,4-octafluoro-4-oxidoperoxysulfanylbutoxy)ethyl]phenyl]ethoxy]butane-1-sulfonate is sourced from PubChem (CID 58616405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).