4-[2-(adamantane-1-carbonyloxy)-4-iodobenzoyl]oxy-2,3,5,6-tetrafluorobenzenesulfonate

C24H18F4IO7S- — CID 153471696

About 4-[2-(adamantane-1-carbonyloxy)-4-iodobenzoyl]oxy-2,3,5,6-tetrafluorobenzenesulfonate

4-[2-(adamantane-1-carbonyloxy)-4-iodobenzoyl]oxy-2,3,5,6-tetrafluorobenzenesulfonate (PubChem CID 153471696) has the molecular formula C24H18F4IO7S- and a molecular weight of 653.36 g/mol. Its IUPAC name is 4-[2-(adamantane-1-carbonyloxy)-4-iodobenzoyl]oxy-2,3,5,6-tetrafluorobenzenesulfonate.

Molecular Properties

• Compound Name: 4-[2-(adamantane-1-carbonyloxy)-4-iodobenzoyl]oxy-2,3,5,6-tetrafluorobenzenesulfonate
• PubChem CID: 153471696
• Molecular Formula: C24H18F4IO7S-
• Molecular Weight: 653.36 g/mol
• Exact Mass: 652.98
• IUPAC Name: 4-[2-(adamantane-1-carbonyloxy)-4-iodobenzoyl]oxy-2,3,5,6-tetrafluorobenzenesulfonate
• SMILES: O=C(Oc1c(F)c(F)c(S(=O)(=O)[O-])c(F)c1F)c1ccc(I)cc1OC(=O)C12CC3CC(CC(C3)C1)C2
• InChI: InChI=1S/C24H19F4IO7S/c25-16-18(27)21(37(32,33)34)19(28)17(26)20(16)36-22(30)14-2-1-13(29)6-15(14)35-23(31)24-7-10-3-11(8-24)5-12(4-10)9-24/h1-2,6,10-12H,3-5,7-9H2,(H,32,33,34)/p-1
• InChIKey: VQJUUNKMICFURE-UHFFFAOYSA-M
• XLogP: 5.09
• TPSA: 109.80 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	653.36
LogP ≤ 5	5.09
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 4-[2-(adamantane-1-carbonyloxy)-4-iodobenzoyl]oxy-2,3,5,6-tetrafluorobenzenesulfonate?

The IUPAC name of 4-[2-(adamantane-1-carbonyloxy)-4-iodobenzoyl]oxy-2,3,5,6-tetrafluorobenzenesulfonate (CID 153471696) is 4-[2-(adamantane-1-carbonyloxy)-4-iodobenzoyl]oxy-2,3,5,6-tetrafluorobenzenesulfonate.

What is the SMILES notation for 4-[2-(adamantane-1-carbonyloxy)-4-iodobenzoyl]oxy-2,3,5,6-tetrafluorobenzenesulfonate?

The canonical SMILES for 4-[2-(adamantane-1-carbonyloxy)-4-iodobenzoyl]oxy-2,3,5,6-tetrafluorobenzenesulfonate is O=C(Oc1c(F)c(F)c(S(=O)(=O)[O-])c(F)c1F)c1ccc(I)cc1OC(=O)C12CC3CC(CC(C3)C1)C2.

What is the InChIKey of 4-[2-(adamantane-1-carbonyloxy)-4-iodobenzoyl]oxy-2,3,5,6-tetrafluorobenzenesulfonate?

The InChIKey is VQJUUNKMICFURE-UHFFFAOYSA-M. The full InChI is InChI=1S/C24H19F4IO7S/c25-16-18(27)21(37(32,33)34)19(28)17(26)20(16)36-22(30)14-2-1-13(29)6-15(14)35-23(31)24-7-10-3-11(8-24)5-12(4-10)9-24/h1-2,6,10-12H,3-5,7-9H2,(H,32,33,34)/p-1.

What are the key properties of 4-[2-(adamantane-1-carbonyloxy)-4-iodobenzoyl]oxy-2,3,5,6-tetrafluorobenzenesulfonate?

4-[2-(adamantane-1-carbonyloxy)-4-iodobenzoyl]oxy-2,3,5,6-tetrafluorobenzenesulfonate has a molecular weight of 653.36 g/mol, XLogP of 5.09, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-(adamantane-1-carbonyloxy)-4-iodobenzoyl]oxy-2,3,5,6-tetrafluorobenzenesulfonate is sourced from PubChem (CID 153471696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).