4-[3-(2-carboxy-3,4,5,6-tetraiodobenzoyl)oxyadamantane-1-carbonyl]oxy-2,3,5,6-tetrafluorobenzenesulfonate

C25H15F4I4O9S- — CID 153471594

About 4-[3-(2-carboxy-3,4,5,6-tetraiodobenzoyl)oxyadamantane-1-carbonyl]oxy-2,3,5,6-tetrafluorobenzenesulfonate

4-[3-(2-carboxy-3,4,5,6-tetraiodobenzoyl)oxyadamantane-1-carbonyl]oxy-2,3,5,6-tetrafluorobenzenesulfonate (PubChem CID 153471594) has the molecular formula C25H15F4I4O9S- and a molecular weight of 1075.06 g/mol. Its IUPAC name is 4-[3-(2-carboxy-3,4,5,6-tetraiodobenzoyl)oxyadamantane-1-carbonyl]oxy-2,3,5,6-tetrafluorobenzenesulfonate.

Molecular Properties

• Compound Name: 4-[3-(2-carboxy-3,4,5,6-tetraiodobenzoyl)oxyadamantane-1-carbonyl]oxy-2,3,5,6-tetrafluorobenzenesulfonate
• PubChem CID: 153471594
• Molecular Formula: C25H15F4I4O9S-
• Molecular Weight: 1075.06 g/mol
• Exact Mass: 1074.66
• IUPAC Name: 4-[3-(2-carboxy-3,4,5,6-tetraiodobenzoyl)oxyadamantane-1-carbonyl]oxy-2,3,5,6-tetrafluorobenzenesulfonate
• SMILES: O=C(O)c1c(I)c(I)c(I)c(I)c1C(=O)OC12CC3CC(C1)CC(C(=O)Oc1c(F)c(F)c(S(=O)(=O)[O-])c(F)c1F)(C3)C2
• InChI: InChI=1S/C25H16F4I4O9S/c26-11-13(28)20(43(38,39)40)14(29)12(27)19(11)41-23(37)24-2-7-1-8(3-24)5-25(4-7,6-24)42-22(36)10-9(21(34)35)15(30)17(32)18(33)16(10)31/h7-8H,1-6H2,(H,34,35)(H,38,39,40)/p-1
• InChIKey: KSRYUPPHEZKXJP-UHFFFAOYSA-M
• XLogP: 6.37
• TPSA: 147.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1075.06
LogP ≤ 5	6.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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-[3-(2-carboxy-3,4,5,6-tetraiodobenzoyl)oxyadamantane-1-carbonyl]oxy-2,3,5,6-tetrafluorobenzenesulfonate?

The IUPAC name of 4-[3-(2-carboxy-3,4,5,6-tetraiodobenzoyl)oxyadamantane-1-carbonyl]oxy-2,3,5,6-tetrafluorobenzenesulfonate (CID 153471594) is 4-[3-(2-carboxy-3,4,5,6-tetraiodobenzoyl)oxyadamantane-1-carbonyl]oxy-2,3,5,6-tetrafluorobenzenesulfonate.

What is the SMILES notation for 4-[3-(2-carboxy-3,4,5,6-tetraiodobenzoyl)oxyadamantane-1-carbonyl]oxy-2,3,5,6-tetrafluorobenzenesulfonate?

The canonical SMILES for 4-[3-(2-carboxy-3,4,5,6-tetraiodobenzoyl)oxyadamantane-1-carbonyl]oxy-2,3,5,6-tetrafluorobenzenesulfonate is O=C(O)c1c(I)c(I)c(I)c(I)c1C(=O)OC12CC3CC(C1)CC(C(=O)Oc1c(F)c(F)c(S(=O)(=O)[O-])c(F)c1F)(C3)C2.

What is the InChIKey of 4-[3-(2-carboxy-3,4,5,6-tetraiodobenzoyl)oxyadamantane-1-carbonyl]oxy-2,3,5,6-tetrafluorobenzenesulfonate?

The InChIKey is KSRYUPPHEZKXJP-UHFFFAOYSA-M. The full InChI is InChI=1S/C25H16F4I4O9S/c26-11-13(28)20(43(38,39)40)14(29)12(27)19(11)41-23(37)24-2-7-1-8(3-24)5-25(4-7,6-24)42-22(36)10-9(21(34)35)15(30)17(32)18(33)16(10)31/h7-8H,1-6H2,(H,34,35)(H,38,39,40)/p-1.

What are the key properties of 4-[3-(2-carboxy-3,4,5,6-tetraiodobenzoyl)oxyadamantane-1-carbonyl]oxy-2,3,5,6-tetrafluorobenzenesulfonate?

4-[3-(2-carboxy-3,4,5,6-tetraiodobenzoyl)oxyadamantane-1-carbonyl]oxy-2,3,5,6-tetrafluorobenzenesulfonate has a molecular weight of 1075.06 g/mol, XLogP of 6.37, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-(2-carboxy-3,4,5,6-tetraiodobenzoyl)oxyadamantane-1-carbonyl]oxy-2,3,5,6-tetrafluorobenzenesulfonate is sourced from PubChem (CID 153471594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).