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

C20H11F4I4O7S- — CID 153471646

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

4-(2-cyclohexyloxycarbonyl-3,4,5,6-tetraiodobenzoyl)oxy-2,3,5,6-tetrafluorobenzenesulfonate (PubChem CID 153471646) has the molecular formula C20H11F4I4O7S- and a molecular weight of 978.98 g/mol. Its IUPAC name is 4-(2-cyclohexyloxycarbonyl-3,4,5,6-tetraiodobenzoyl)oxy-2,3,5,6-tetrafluorobenzenesulfonate.

Molecular Properties

• Compound Name: 4-(2-cyclohexyloxycarbonyl-3,4,5,6-tetraiodobenzoyl)oxy-2,3,5,6-tetrafluorobenzenesulfonate
• PubChem CID: 153471646
• Molecular Formula: C20H11F4I4O7S-
• Molecular Weight: 978.98 g/mol
• Exact Mass: 978.63
• IUPAC Name: 4-(2-cyclohexyloxycarbonyl-3,4,5,6-tetraiodobenzoyl)oxy-2,3,5,6-tetrafluorobenzenesulfonate
• SMILES: O=C(Oc1c(F)c(F)c(S(=O)(=O)[O-])c(F)c1F)c1c(I)c(I)c(I)c(I)c1C(=O)OC1CCCCC1
• InChI: InChI=1S/C20H12F4I4O7S/c21-9-11(23)18(36(31,32)33)12(24)10(22)17(9)35-20(30)8-7(13(25)15(27)16(28)14(8)26)19(29)34-6-4-2-1-3-5-6/h6H,1-5H2,(H,31,32,33)/p-1
• InChIKey: BNYVKFMXPMCNFA-UHFFFAOYSA-M
• XLogP: 6.27
• TPSA: 109.80 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	978.98
LogP ≤ 5	6.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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'}

Frequently Asked Questions

What is the IUPAC name of 4-(2-cyclohexyloxycarbonyl-3,4,5,6-tetraiodobenzoyl)oxy-2,3,5,6-tetrafluorobenzenesulfonate?

The IUPAC name of 4-(2-cyclohexyloxycarbonyl-3,4,5,6-tetraiodobenzoyl)oxy-2,3,5,6-tetrafluorobenzenesulfonate (CID 153471646) is 4-(2-cyclohexyloxycarbonyl-3,4,5,6-tetraiodobenzoyl)oxy-2,3,5,6-tetrafluorobenzenesulfonate.

What is the SMILES notation for 4-(2-cyclohexyloxycarbonyl-3,4,5,6-tetraiodobenzoyl)oxy-2,3,5,6-tetrafluorobenzenesulfonate?

The canonical SMILES for 4-(2-cyclohexyloxycarbonyl-3,4,5,6-tetraiodobenzoyl)oxy-2,3,5,6-tetrafluorobenzenesulfonate is O=C(Oc1c(F)c(F)c(S(=O)(=O)[O-])c(F)c1F)c1c(I)c(I)c(I)c(I)c1C(=O)OC1CCCCC1.

What is the InChIKey of 4-(2-cyclohexyloxycarbonyl-3,4,5,6-tetraiodobenzoyl)oxy-2,3,5,6-tetrafluorobenzenesulfonate?

The InChIKey is BNYVKFMXPMCNFA-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H12F4I4O7S/c21-9-11(23)18(36(31,32)33)12(24)10(22)17(9)35-20(30)8-7(13(25)15(27)16(28)14(8)26)19(29)34-6-4-2-1-3-5-6/h6H,1-5H2,(H,31,32,33)/p-1.

What are the key properties of 4-(2-cyclohexyloxycarbonyl-3,4,5,6-tetraiodobenzoyl)oxy-2,3,5,6-tetrafluorobenzenesulfonate?

4-(2-cyclohexyloxycarbonyl-3,4,5,6-tetraiodobenzoyl)oxy-2,3,5,6-tetrafluorobenzenesulfonate has a molecular weight of 978.98 g/mol, XLogP of 6.27, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2-cyclohexyloxycarbonyl-3,4,5,6-tetraiodobenzoyl)oxy-2,3,5,6-tetrafluorobenzenesulfonate is sourced from PubChem (CID 153471646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).