2,3,5,6-tetrafluoro-4-[4-(2,3,5-triiodobenzoyl)oxycyclohex-2-ene-1-carbonyl]oxybenzenesulfonate

C20H10F4I3O7S- — CID 153471694

About 2,3,5,6-tetrafluoro-4-[4-(2,3,5-triiodobenzoyl)oxycyclohex-2-ene-1-carbonyl]oxybenzenesulfonate

2,3,5,6-tetrafluoro-4-[4-(2,3,5-triiodobenzoyl)oxycyclohex-2-ene-1-carbonyl]oxybenzenesulfonate (PubChem CID 153471694) has the molecular formula C20H10F4I3O7S- and a molecular weight of 851.06 g/mol. Its IUPAC name is 2,3,5,6-tetrafluoro-4-[4-(2,3,5-triiodobenzoyl)oxycyclohex-2-ene-1-carbonyl]oxybenzenesulfonate.

Molecular Properties

• Compound Name: 2,3,5,6-tetrafluoro-4-[4-(2,3,5-triiodobenzoyl)oxycyclohex-2-ene-1-carbonyl]oxybenzenesulfonate
• PubChem CID: 153471694
• Molecular Formula: C20H10F4I3O7S-
• Molecular Weight: 851.06 g/mol
• Exact Mass: 850.72
• IUPAC Name: 2,3,5,6-tetrafluoro-4-[4-(2,3,5-triiodobenzoyl)oxycyclohex-2-ene-1-carbonyl]oxybenzenesulfonate
• SMILES: O=C(OC1C=CC(C(=O)Oc2c(F)c(F)c(S(=O)(=O)[O-])c(F)c2F)CC1)c1cc(I)cc(I)c1I
• InChI: InChI=1S/C20H11F4I3O7S/c21-12-14(23)18(35(30,31)32)15(24)13(22)17(12)34-19(28)7-1-3-9(4-2-7)33-20(29)10-5-8(25)6-11(26)16(10)27/h1,3,5-7,9H,2,4H2,(H,30,31,32)/p-1
• InChIKey: SQYZMOYFUODOMX-UHFFFAOYSA-M
• XLogP: 5.06
• TPSA: 109.80 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	851.06
LogP ≤ 5	5.06
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': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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 2,3,5,6-tetrafluoro-4-[4-(2,3,5-triiodobenzoyl)oxycyclohex-2-ene-1-carbonyl]oxybenzenesulfonate?

The IUPAC name of 2,3,5,6-tetrafluoro-4-[4-(2,3,5-triiodobenzoyl)oxycyclohex-2-ene-1-carbonyl]oxybenzenesulfonate (CID 153471694) is 2,3,5,6-tetrafluoro-4-[4-(2,3,5-triiodobenzoyl)oxycyclohex-2-ene-1-carbonyl]oxybenzenesulfonate.

What is the SMILES notation for 2,3,5,6-tetrafluoro-4-[4-(2,3,5-triiodobenzoyl)oxycyclohex-2-ene-1-carbonyl]oxybenzenesulfonate?

The canonical SMILES for 2,3,5,6-tetrafluoro-4-[4-(2,3,5-triiodobenzoyl)oxycyclohex-2-ene-1-carbonyl]oxybenzenesulfonate is O=C(OC1C=CC(C(=O)Oc2c(F)c(F)c(S(=O)(=O)[O-])c(F)c2F)CC1)c1cc(I)cc(I)c1I.

What is the InChIKey of 2,3,5,6-tetrafluoro-4-[4-(2,3,5-triiodobenzoyl)oxycyclohex-2-ene-1-carbonyl]oxybenzenesulfonate?

The InChIKey is SQYZMOYFUODOMX-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H11F4I3O7S/c21-12-14(23)18(35(30,31)32)15(24)13(22)17(12)34-19(28)7-1-3-9(4-2-7)33-20(29)10-5-8(25)6-11(26)16(10)27/h1,3,5-7,9H,2,4H2,(H,30,31,32)/p-1.

What are the key properties of 2,3,5,6-tetrafluoro-4-[4-(2,3,5-triiodobenzoyl)oxycyclohex-2-ene-1-carbonyl]oxybenzenesulfonate?

2,3,5,6-tetrafluoro-4-[4-(2,3,5-triiodobenzoyl)oxycyclohex-2-ene-1-carbonyl]oxybenzenesulfonate has a molecular weight of 851.06 g/mol, XLogP of 5.06, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2,3,5,6-tetrafluoro-4-[4-(2,3,5-triiodobenzoyl)oxycyclohex-2-ene-1-carbonyl]oxybenzenesulfonate is sourced from PubChem (CID 153471694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).