4,4,5,5,6,6,7,7-octafluoro-1λ6,3λ6-dithia-2-azacycloundecane 1,1,3,3-tetraoxide

C8H9F8NO4S2 — CID 159014114

IUPAC4,4,5,5,6,6,7,7-octafluoro-1λ6,3λ6-dithia-2-azacycloundecane 1,1,3,3-tetraoxide
SMILESO=S1(=O)CCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)N1
InChIInChI=1S/C8H9F8NO4S2/c9-5(10)3-1-2-4-22(18,19)17-23(20,21)8(15,16)7(13,14)6(5,11)12/h17H,1-4H2
InChIKeyICIJYXKVQQMEKO-UHFFFAOYSA-N
MW399.28 g/mol
LogP1.92
Rot. Bonds

About 4,4,5,5,6,6,7,7-octafluoro-1λ6,3λ6-dithia-2-azacycloundecane 1,1,3,3-tetraoxide

4,4,5,5,6,6,7,7-octafluoro-1λ6,3λ6-dithia-2-azacycloundecane 1,1,3,3-tetraoxide (PubChem CID 159014114) has the molecular formula C8H9F8NO4S2 and a molecular weight of 399.28 g/mol. Its IUPAC name is 4,4,5,5,6,6,7,7-octafluoro-1λ6,3λ6-dithia-2-azacycloundecane 1,1,3,3-tetraoxide.

Molecular Properties

Compound Name4,4,5,5,6,6,7,7-octafluoro-1λ6,3λ6-dithia-2-azacycloundecane 1,1,3,3-tetraoxide
PubChem CID159014114
Molecular FormulaC8H9F8NO4S2
Molecular Weight399.28 g/mol
Exact Mass398.98
IUPAC Name4,4,5,5,6,6,7,7-octafluoro-1λ6,3λ6-dithia-2-azacycloundecane 1,1,3,3-tetraoxide
SMILESO=S1(=O)CCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)N1
InChIInChI=1S/C8H9F8NO4S2/c9-5(10)3-1-2-4-22(18,19)17-23(20,21)8(15,16)7(13,14)6(5,11)12/h17H,1-4H2
InChIKeyICIJYXKVQQMEKO-UHFFFAOYSA-N
XLogP1.92
TPSA80.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.28
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4,4,5,5,6,6,7,7-octafluoro-1λ6,3λ6-dithia-2-azacycloundecane 1,1,3,3-tetraoxide?
The IUPAC name of 4,4,5,5,6,6,7,7-octafluoro-1λ6,3λ6-dithia-2-azacycloundecane 1,1,3,3-tetraoxide (CID 159014114) is 4,4,5,5,6,6,7,7-octafluoro-1λ6,3λ6-dithia-2-azacycloundecane 1,1,3,3-tetraoxide.
What is the SMILES notation for 4,4,5,5,6,6,7,7-octafluoro-1λ6,3λ6-dithia-2-azacycloundecane 1,1,3,3-tetraoxide?
The canonical SMILES for 4,4,5,5,6,6,7,7-octafluoro-1λ6,3λ6-dithia-2-azacycloundecane 1,1,3,3-tetraoxide is O=S1(=O)CCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)N1.
What is the InChIKey of 4,4,5,5,6,6,7,7-octafluoro-1λ6,3λ6-dithia-2-azacycloundecane 1,1,3,3-tetraoxide?
The InChIKey is ICIJYXKVQQMEKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9F8NO4S2/c9-5(10)3-1-2-4-22(18,19)17-23(20,21)8(15,16)7(13,14)6(5,11)12/h17H,1-4H2.
What are the key properties of 4,4,5,5,6,6,7,7-octafluoro-1λ6,3λ6-dithia-2-azacycloundecane 1,1,3,3-tetraoxide?
4,4,5,5,6,6,7,7-octafluoro-1λ6,3λ6-dithia-2-azacycloundecane 1,1,3,3-tetraoxide has a molecular weight of 399.28 g/mol, XLogP of 1.92, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,5,5,6,6,7,7-octafluoro-1λ6,3λ6-dithia-2-azacycloundecane 1,1,3,3-tetraoxide is sourced from PubChem (CID 159014114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).