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

C24H16F4I3O7S- — CID 153471671

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

2,3,5,6-tetrafluoro-4-[3-(2,3,5-triiodobenzoyl)oxyadamantane-1-carbonyl]oxybenzenesulfonate (PubChem CID 153471671) has the molecular formula C24H16F4I3O7S- and a molecular weight of 905.16 g/mol. Its IUPAC name is 2,3,5,6-tetrafluoro-4-[3-(2,3,5-triiodobenzoyl)oxyadamantane-1-carbonyl]oxybenzenesulfonate.

Molecular Properties

• Compound Name: 2,3,5,6-tetrafluoro-4-[3-(2,3,5-triiodobenzoyl)oxyadamantane-1-carbonyl]oxybenzenesulfonate
• PubChem CID: 153471671
• Molecular Formula: C24H16F4I3O7S-
• Molecular Weight: 905.16 g/mol
• Exact Mass: 904.77
• IUPAC Name: 2,3,5,6-tetrafluoro-4-[3-(2,3,5-triiodobenzoyl)oxyadamantane-1-carbonyl]oxybenzenesulfonate
• SMILES: O=C(OC12CC3CC(C1)CC(C(=O)Oc1c(F)c(F)c(S(=O)(=O)[O-])c(F)c1F)(C3)C2)c1cc(I)cc(I)c1I
• InChI: InChI=1S/C24H17F4I3O7S/c25-14-16(27)20(39(34,35)36)17(28)15(26)19(14)37-22(33)23-4-9-1-10(5-23)7-24(6-9,8-23)38-21(32)12-2-11(29)3-13(30)18(12)31/h2-3,9-10H,1,4-8H2,(H,34,35,36)/p-1
• InChIKey: YTLAIABOJYKRDR-UHFFFAOYSA-M
• XLogP: 6.06
• TPSA: 109.80 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	905.16
LogP ≤ 5	6.06
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': '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-[3-(2,3,5-triiodobenzoyl)oxyadamantane-1-carbonyl]oxybenzenesulfonate?

The IUPAC name of 2,3,5,6-tetrafluoro-4-[3-(2,3,5-triiodobenzoyl)oxyadamantane-1-carbonyl]oxybenzenesulfonate (CID 153471671) is 2,3,5,6-tetrafluoro-4-[3-(2,3,5-triiodobenzoyl)oxyadamantane-1-carbonyl]oxybenzenesulfonate.

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

The canonical SMILES for 2,3,5,6-tetrafluoro-4-[3-(2,3,5-triiodobenzoyl)oxyadamantane-1-carbonyl]oxybenzenesulfonate is O=C(OC12CC3CC(C1)CC(C(=O)Oc1c(F)c(F)c(S(=O)(=O)[O-])c(F)c1F)(C3)C2)c1cc(I)cc(I)c1I.

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

The InChIKey is YTLAIABOJYKRDR-UHFFFAOYSA-M. The full InChI is InChI=1S/C24H17F4I3O7S/c25-14-16(27)20(39(34,35)36)17(28)15(26)19(14)37-22(33)23-4-9-1-10(5-23)7-24(6-9,8-23)38-21(32)12-2-11(29)3-13(30)18(12)31/h2-3,9-10H,1,4-8H2,(H,34,35,36)/p-1.

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

2,3,5,6-tetrafluoro-4-[3-(2,3,5-triiodobenzoyl)oxyadamantane-1-carbonyl]oxybenzenesulfonate has a molecular weight of 905.16 g/mol, XLogP of 6.06, 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-[3-(2,3,5-triiodobenzoyl)oxyadamantane-1-carbonyl]oxybenzenesulfonate is sourced from PubChem (CID 153471671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).