2-(2,3,4,5,6-pentaiodobenzoyl)oxyethyl-(trifluoromethylsulfonyl)azanide

C10H4F3I5NO4S- — CID 162466952

IUPAC2-(2,3,4,5,6-pentaiodobenzoyl)oxyethyl-(trifluoromethylsulfonyl)azanide
SMILESO=C(OCC[N-]S(=O)(=O)C(F)(F)F)c1c(I)c(I)c(I)c(I)c1I
InChIInChI=1S/C10H4F3I5NO4S/c11-10(12,13)24(21,22)19-1-2-23-9(20)3-4(14)6(16)8(18)7(17)5(3)15/h1-2H2/q-1
InChIKeyNMQGLXWUXUXPPV-UHFFFAOYSA-N
MW925.73 g/mol
LogP5.09
Rot. Bonds5

About 2-(2,3,4,5,6-pentaiodobenzoyl)oxyethyl-(trifluoromethylsulfonyl)azanide

2-(2,3,4,5,6-pentaiodobenzoyl)oxyethyl-(trifluoromethylsulfonyl)azanide (PubChem CID 162466952) has the molecular formula C10H4F3I5NO4S- and a molecular weight of 925.73 g/mol. Its IUPAC name is 2-(2,3,4,5,6-pentaiodobenzoyl)oxyethyl-(trifluoromethylsulfonyl)azanide.

Molecular Properties

Compound Name2-(2,3,4,5,6-pentaiodobenzoyl)oxyethyl-(trifluoromethylsulfonyl)azanide
PubChem CID162466952
Molecular FormulaC10H4F3I5NO4S-
Molecular Weight925.73 g/mol
Exact Mass925.50
IUPAC Name2-(2,3,4,5,6-pentaiodobenzoyl)oxyethyl-(trifluoromethylsulfonyl)azanide
SMILESO=C(OCC[N-]S(=O)(=O)C(F)(F)F)c1c(I)c(I)c(I)c(I)c1I
InChIInChI=1S/C10H4F3I5NO4S/c11-10(12,13)24(21,22)19-1-2-23-9(20)3-4(14)6(16)8(18)7(17)5(3)15/h1-2H2/q-1
InChIKeyNMQGLXWUXUXPPV-UHFFFAOYSA-N
XLogP5.09
TPSA74.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500925.73
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2,3,4,5,6-pentaiodobenzoyl)oxyethyl-(trifluoromethylsulfonyl)azanide?
The IUPAC name of 2-(2,3,4,5,6-pentaiodobenzoyl)oxyethyl-(trifluoromethylsulfonyl)azanide (CID 162466952) is 2-(2,3,4,5,6-pentaiodobenzoyl)oxyethyl-(trifluoromethylsulfonyl)azanide.
What is the SMILES notation for 2-(2,3,4,5,6-pentaiodobenzoyl)oxyethyl-(trifluoromethylsulfonyl)azanide?
The canonical SMILES for 2-(2,3,4,5,6-pentaiodobenzoyl)oxyethyl-(trifluoromethylsulfonyl)azanide is O=C(OCC[N-]S(=O)(=O)C(F)(F)F)c1c(I)c(I)c(I)c(I)c1I.
What is the InChIKey of 2-(2,3,4,5,6-pentaiodobenzoyl)oxyethyl-(trifluoromethylsulfonyl)azanide?
The InChIKey is NMQGLXWUXUXPPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H4F3I5NO4S/c11-10(12,13)24(21,22)19-1-2-23-9(20)3-4(14)6(16)8(18)7(17)5(3)15/h1-2H2/q-1.
What are the key properties of 2-(2,3,4,5,6-pentaiodobenzoyl)oxyethyl-(trifluoromethylsulfonyl)azanide?
2-(2,3,4,5,6-pentaiodobenzoyl)oxyethyl-(trifluoromethylsulfonyl)azanide has a molecular weight of 925.73 g/mol, XLogP of 5.09, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3,4,5,6-pentaiodobenzoyl)oxyethyl-(trifluoromethylsulfonyl)azanide is sourced from PubChem (CID 162466952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).