potassium 2-carboxy-3,4,5,6-tetrachloro-N-[3-(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentylsulfonyloxy)phenyl]benzenecarboximidate

C19H5Cl4F11KNO6S — CID 102438315

IUPACpotassium 2-carboxy-3,4,5,6-tetrachloro-N-[3-(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentylsulfonyloxy)phenyl]benzenecarboximidate
SMILESO=C(O)c1c(Cl)c(Cl)c(Cl)c(Cl)c1/C([O-])=N/c1cccc(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1.[K+]
InChIInChI=1S/C19H6Cl4F11NO6S.K/c20-9-7(8(14(37)38)10(21)12(23)11(9)22)13(36)35-5-2-1-3-6(4-5)41-42(39,40)19(33,34)17(28,29)15(24,25)16(26,27)18(30,31)32;/h1-4H,(H,35,36)(H,37,38);/q;+1/p-1
InChIKeyVZVBVGFCRFYOSX-UHFFFAOYSA-M
MW765.20 g/mol
LogP4.21
Rot. Bonds9

About potassium 2-carboxy-3,4,5,6-tetrachloro-N-[3-(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentylsulfonyloxy)phenyl]benzenecarboximidate

potassium 2-carboxy-3,4,5,6-tetrachloro-N-[3-(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentylsulfonyloxy)phenyl]benzenecarboximidate (PubChem CID 102438315) has the molecular formula C19H5Cl4F11KNO6S and a molecular weight of 765.20 g/mol. Its IUPAC name is potassium 2-carboxy-3,4,5,6-tetrachloro-N-[3-(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentylsulfonyloxy)phenyl]benzenecarboximidate.

Molecular Properties

Compound Namepotassium 2-carboxy-3,4,5,6-tetrachloro-N-[3-(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentylsulfonyloxy)phenyl]benzenecarboximidate
PubChem CID102438315
Molecular FormulaC19H5Cl4F11KNO6S
Molecular Weight765.20 g/mol
Exact Mass762.81
IUPAC Namepotassium 2-carboxy-3,4,5,6-tetrachloro-N-[3-(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentylsulfonyloxy)phenyl]benzenecarboximidate
SMILESO=C(O)c1c(Cl)c(Cl)c(Cl)c(Cl)c1/C([O-])=N/c1cccc(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1.[K+]
InChIInChI=1S/C19H6Cl4F11NO6S.K/c20-9-7(8(14(37)38)10(21)12(23)11(9)22)13(36)35-5-2-1-3-6(4-5)41-42(39,40)19(33,34)17(28,29)15(24,25)16(26,27)18(30,31)32;/h1-4H,(H,35,36)(H,37,38);/q;+1/p-1
InChIKeyVZVBVGFCRFYOSX-UHFFFAOYSA-M
XLogP4.21
TPSA116.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500765.20
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of potassium 2-carboxy-3,4,5,6-tetrachloro-N-[3-(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentylsulfonyloxy)phenyl]benzenecarboximidate?
The IUPAC name of potassium 2-carboxy-3,4,5,6-tetrachloro-N-[3-(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentylsulfonyloxy)phenyl]benzenecarboximidate (CID 102438315) is potassium 2-carboxy-3,4,5,6-tetrachloro-N-[3-(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentylsulfonyloxy)phenyl]benzenecarboximidate.
What is the SMILES notation for potassium 2-carboxy-3,4,5,6-tetrachloro-N-[3-(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentylsulfonyloxy)phenyl]benzenecarboximidate?
The canonical SMILES for potassium 2-carboxy-3,4,5,6-tetrachloro-N-[3-(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentylsulfonyloxy)phenyl]benzenecarboximidate is O=C(O)c1c(Cl)c(Cl)c(Cl)c(Cl)c1/C([O-])=N/c1cccc(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1.[K+].
What is the InChIKey of potassium 2-carboxy-3,4,5,6-tetrachloro-N-[3-(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentylsulfonyloxy)phenyl]benzenecarboximidate?
The InChIKey is VZVBVGFCRFYOSX-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H6Cl4F11NO6S.K/c20-9-7(8(14(37)38)10(21)12(23)11(9)22)13(36)35-5-2-1-3-6(4-5)41-42(39,40)19(33,34)17(28,29)15(24,25)16(26,27)18(30,31)32;/h1-4H,(H,35,36)(H,37,38);/q;+1/p-1.
What are the key properties of potassium 2-carboxy-3,4,5,6-tetrachloro-N-[3-(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentylsulfonyloxy)phenyl]benzenecarboximidate?
potassium 2-carboxy-3,4,5,6-tetrachloro-N-[3-(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentylsulfonyloxy)phenyl]benzenecarboximidate has a molecular weight of 765.20 g/mol, XLogP of 4.21, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for potassium 2-carboxy-3,4,5,6-tetrachloro-N-[3-(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentylsulfonyloxy)phenyl]benzenecarboximidate is sourced from PubChem (CID 102438315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).