[4-(methylsulfamoyl)phenyl] 5-acetyl-1,1,2,2,3,3-hexafluoro-4-hydroxy-6-oxohept-4-ene-1-sulfonate

C16H15F6NO8S2 — CID 162487816

IUPAC[4-(methylsulfamoyl)phenyl] 5-acetyl-1,1,2,2,3,3-hexafluoro-4-hydroxy-6-oxohept-4-ene-1-sulfonate
SMILESCNS(=O)(=O)c1ccc(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(O)=C(C(C)=O)C(C)=O)cc1
InChIInChI=1S/C16H15F6NO8S2/c1-8(24)12(9(2)25)13(26)14(17,18)15(19,20)16(21,22)33(29,30)31-10-4-6-11(7-5-10)32(27,28)23-3/h4-7,23,26H,1-3H3
InChIKeyAMPZYQGFRJJKQQ-UHFFFAOYSA-N
MW527.42 g/mol
LogP2.16
Rot. Bonds10

About [4-(methylsulfamoyl)phenyl] 5-acetyl-1,1,2,2,3,3-hexafluoro-4-hydroxy-6-oxohept-4-ene-1-sulfonate

[4-(methylsulfamoyl)phenyl] 5-acetyl-1,1,2,2,3,3-hexafluoro-4-hydroxy-6-oxohept-4-ene-1-sulfonate (PubChem CID 162487816) has the molecular formula C16H15F6NO8S2 and a molecular weight of 527.42 g/mol. Its IUPAC name is [4-(methylsulfamoyl)phenyl] 5-acetyl-1,1,2,2,3,3-hexafluoro-4-hydroxy-6-oxohept-4-ene-1-sulfonate.

Molecular Properties

Compound Name[4-(methylsulfamoyl)phenyl] 5-acetyl-1,1,2,2,3,3-hexafluoro-4-hydroxy-6-oxohept-4-ene-1-sulfonate
PubChem CID162487816
Molecular FormulaC16H15F6NO8S2
Molecular Weight527.42 g/mol
Exact Mass527.01
IUPAC Name[4-(methylsulfamoyl)phenyl] 5-acetyl-1,1,2,2,3,3-hexafluoro-4-hydroxy-6-oxohept-4-ene-1-sulfonate
SMILESCNS(=O)(=O)c1ccc(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(O)=C(C(C)=O)C(C)=O)cc1
InChIInChI=1S/C16H15F6NO8S2/c1-8(24)12(9(2)25)13(26)14(17,18)15(19,20)16(21,22)33(29,30)31-10-4-6-11(7-5-10)32(27,28)23-3/h4-7,23,26H,1-3H3
InChIKeyAMPZYQGFRJJKQQ-UHFFFAOYSA-N
XLogP2.16
TPSA143.91 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.42
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-(methylsulfamoyl)phenyl] 5-acetyl-1,1,2,2,3,3-hexafluoro-4-hydroxy-6-oxohept-4-ene-1-sulfonate?
The IUPAC name of [4-(methylsulfamoyl)phenyl] 5-acetyl-1,1,2,2,3,3-hexafluoro-4-hydroxy-6-oxohept-4-ene-1-sulfonate (CID 162487816) is [4-(methylsulfamoyl)phenyl] 5-acetyl-1,1,2,2,3,3-hexafluoro-4-hydroxy-6-oxohept-4-ene-1-sulfonate.
What is the SMILES notation for [4-(methylsulfamoyl)phenyl] 5-acetyl-1,1,2,2,3,3-hexafluoro-4-hydroxy-6-oxohept-4-ene-1-sulfonate?
The canonical SMILES for [4-(methylsulfamoyl)phenyl] 5-acetyl-1,1,2,2,3,3-hexafluoro-4-hydroxy-6-oxohept-4-ene-1-sulfonate is CNS(=O)(=O)c1ccc(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(O)=C(C(C)=O)C(C)=O)cc1.
What is the InChIKey of [4-(methylsulfamoyl)phenyl] 5-acetyl-1,1,2,2,3,3-hexafluoro-4-hydroxy-6-oxohept-4-ene-1-sulfonate?
The InChIKey is AMPZYQGFRJJKQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F6NO8S2/c1-8(24)12(9(2)25)13(26)14(17,18)15(19,20)16(21,22)33(29,30)31-10-4-6-11(7-5-10)32(27,28)23-3/h4-7,23,26H,1-3H3.
What are the key properties of [4-(methylsulfamoyl)phenyl] 5-acetyl-1,1,2,2,3,3-hexafluoro-4-hydroxy-6-oxohept-4-ene-1-sulfonate?
[4-(methylsulfamoyl)phenyl] 5-acetyl-1,1,2,2,3,3-hexafluoro-4-hydroxy-6-oxohept-4-ene-1-sulfonate has a molecular weight of 527.42 g/mol, XLogP of 2.16, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(methylsulfamoyl)phenyl] 5-acetyl-1,1,2,2,3,3-hexafluoro-4-hydroxy-6-oxohept-4-ene-1-sulfonate is sourced from PubChem (CID 162487816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).