4-(2-ethoxycarbonyl-3,4,5,6-tetraiodobenzoyl)oxy-2,3,5,6-tetrafluorobenzenesulfonate

C16H5F4I4O7S- — CID 153471615

IUPAC4-(2-ethoxycarbonyl-3,4,5,6-tetraiodobenzoyl)oxy-2,3,5,6-tetrafluorobenzenesulfonate
SMILESCCOC(=O)c1c(I)c(I)c(I)c(I)c1C(=O)Oc1c(F)c(F)c(S(=O)(=O)[O-])c(F)c1F
InChIInChI=1S/C16H6F4I4O7S/c1-2-30-15(25)3-4(10(22)12(24)11(23)9(3)21)16(26)31-13-5(17)7(19)14(32(27,28)29)8(20)6(13)18/h2H2,1H3,(H,27,28,29)/p-1
InChIKeyXABNYSJAMXCHSO-UHFFFAOYSA-M
MW924.88 g/mol
LogP4.96
Rot. Bonds5

About 4-(2-ethoxycarbonyl-3,4,5,6-tetraiodobenzoyl)oxy-2,3,5,6-tetrafluorobenzenesulfonate

4-(2-ethoxycarbonyl-3,4,5,6-tetraiodobenzoyl)oxy-2,3,5,6-tetrafluorobenzenesulfonate (PubChem CID 153471615) has the molecular formula C16H5F4I4O7S- and a molecular weight of 924.88 g/mol. Its IUPAC name is 4-(2-ethoxycarbonyl-3,4,5,6-tetraiodobenzoyl)oxy-2,3,5,6-tetrafluorobenzenesulfonate.

Molecular Properties

Compound Name4-(2-ethoxycarbonyl-3,4,5,6-tetraiodobenzoyl)oxy-2,3,5,6-tetrafluorobenzenesulfonate
PubChem CID153471615
Molecular FormulaC16H5F4I4O7S-
Molecular Weight924.88 g/mol
Exact Mass924.59
IUPAC Name4-(2-ethoxycarbonyl-3,4,5,6-tetraiodobenzoyl)oxy-2,3,5,6-tetrafluorobenzenesulfonate
SMILESCCOC(=O)c1c(I)c(I)c(I)c(I)c1C(=O)Oc1c(F)c(F)c(S(=O)(=O)[O-])c(F)c1F
InChIInChI=1S/C16H6F4I4O7S/c1-2-30-15(25)3-4(10(22)12(24)11(23)9(3)21)16(26)31-13-5(17)7(19)14(32(27,28)29)8(20)6(13)18/h2H2,1H3,(H,27,28,29)/p-1
InChIKeyXABNYSJAMXCHSO-UHFFFAOYSA-M
XLogP4.96
TPSA109.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500924.88
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

2,3,5,6-Tetrafluoro-4-(2,3,6-triiodobenzoyl)oxybenzenesulfonate
CID 153464166
2,3,5,6-Tetrafluoro-4-(2,3,6-triiodobenzoyl)oxybenzenesulfonic acid
CID 153464167
4-(2-Ethoxycarbonyl-3,4,5,6-tetraiodobenzoyl)oxy-2,3,5,6-tetrafluorobenzoate
CID 153468002
2,3,5,6-Tetrafluoro-4-[2,3,4,5-tetraiodo-6-[(2-methyloxetan-2-yl)methoxycarbonyl]benzoyl]oxybenzenesulfonate
CID 153471580
2,3,5,6-Tetrafluoro-4-(2-iodobenzoyl)oxybenzenesulfonate
CID 153471584
4-(2-Cyclopentyloxycarbonyl-3,4,5,6-tetraiodobenzoyl)oxy-2,3,5,6-tetrafluorobenzenesulfonate
CID 153471586
4-(3-Acetyloxy-4-iodobenzoyl)oxy-2,3,5,6-tetrafluorobenzenesulfonate
CID 153471587
2,3,5,6-Tetrafluoro-4-(2,3,5,6-tetraiodobenzoyl)oxybenzenesulfonate
CID 153471588
4-[4-(2-Carboxy-3,4,5,6-tetraiodobenzoyl)oxycyclohexanecarbonyl]oxy-2,3,5,6-tetrafluorobenzenesulfonate
CID 153471596
2,3,5,6-Tetrafluoro-4-(2,3,4,5-tetraiodo-6-methoxycarbonylbenzoyl)oxybenzenesulfonate
CID 153471599
4-[3-(2-Carboxy-3,4,5,6-tetraiodobenzoyl)oxyprop-2-ynoyloxy]-2,3,5,6-tetrafluorobenzenesulfonate
CID 153471606
2,3,5,6-Tetrafluoro-4-(2-fluoro-6-iodobenzoyl)oxybenzenesulfonate
CID 153471612

Frequently Asked Questions

What is the IUPAC name of 4-(2-ethoxycarbonyl-3,4,5,6-tetraiodobenzoyl)oxy-2,3,5,6-tetrafluorobenzenesulfonate?
The IUPAC name of 4-(2-ethoxycarbonyl-3,4,5,6-tetraiodobenzoyl)oxy-2,3,5,6-tetrafluorobenzenesulfonate (CID 153471615) is 4-(2-ethoxycarbonyl-3,4,5,6-tetraiodobenzoyl)oxy-2,3,5,6-tetrafluorobenzenesulfonate.
What is the SMILES notation for 4-(2-ethoxycarbonyl-3,4,5,6-tetraiodobenzoyl)oxy-2,3,5,6-tetrafluorobenzenesulfonate?
The canonical SMILES for 4-(2-ethoxycarbonyl-3,4,5,6-tetraiodobenzoyl)oxy-2,3,5,6-tetrafluorobenzenesulfonate is CCOC(=O)c1c(I)c(I)c(I)c(I)c1C(=O)Oc1c(F)c(F)c(S(=O)(=O)[O-])c(F)c1F.
What is the InChIKey of 4-(2-ethoxycarbonyl-3,4,5,6-tetraiodobenzoyl)oxy-2,3,5,6-tetrafluorobenzenesulfonate?
The InChIKey is XABNYSJAMXCHSO-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H6F4I4O7S/c1-2-30-15(25)3-4(10(22)12(24)11(23)9(3)21)16(26)31-13-5(17)7(19)14(32(27,28)29)8(20)6(13)18/h2H2,1H3,(H,27,28,29)/p-1.
What are the key properties of 4-(2-ethoxycarbonyl-3,4,5,6-tetraiodobenzoyl)oxy-2,3,5,6-tetrafluorobenzenesulfonate?
4-(2-ethoxycarbonyl-3,4,5,6-tetraiodobenzoyl)oxy-2,3,5,6-tetrafluorobenzenesulfonate has a molecular weight of 924.88 g/mol, XLogP of 4.96, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-ethoxycarbonyl-3,4,5,6-tetraiodobenzoyl)oxy-2,3,5,6-tetrafluorobenzenesulfonate is sourced from PubChem (CID 153471615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).