2-[3,5-bis[(2,3,5-triiodobenzoyl)oxy]-7-(2,3,6-triiodobenzoyl)oxyadamantane-1-carbonyl]oxy-1,1-difluoroethanesulfonate

C34H20F2I9O11S- — CID 140828201

About 2-[3,5-bis[(2,3,5-triiodobenzoyl)oxy]-7-(2,3,6-triiodobenzoyl)oxyadamantane-1-carbonyl]oxy-1,1-difluoroethanesulfonate

2-[3,5-bis[(2,3,5-triiodobenzoyl)oxy]-7-(2,3,6-triiodobenzoyl)oxyadamantane-1-carbonyl]oxy-1,1-difluoroethanesulfonate (PubChem CID 140828201) has the molecular formula C34H20F2I9O11S- and a molecular weight of 1816.72 g/mol. Its IUPAC name is 2-[3,5-bis[(2,3,5-triiodobenzoyl)oxy]-7-(2,3,6-triiodobenzoyl)oxyadamantane-1-carbonyl]oxy-1,1-difluoroethanesulfonate.

Molecular Properties

• Compound Name: 2-[3,5-bis[(2,3,5-triiodobenzoyl)oxy]-7-(2,3,6-triiodobenzoyl)oxyadamantane-1-carbonyl]oxy-1,1-difluoroethanesulfonate
• PubChem CID: 140828201
• Molecular Formula: C34H20F2I9O11S-
• Molecular Weight: 1816.72 g/mol
• Exact Mass: 1816.21
• IUPAC Name: 2-[3,5-bis[(2,3,5-triiodobenzoyl)oxy]-7-(2,3,6-triiodobenzoyl)oxyadamantane-1-carbonyl]oxy-1,1-difluoroethanesulfonate
• SMILES: O=C(OC12CC3(OC(=O)c4cc(I)cc(I)c4I)CC(OC(=O)c4c(I)ccc(I)c4I)(C1)CC(C(=O)OCC(F)(F)S(=O)(=O)[O-])(C2)C3)c1cc(I)cc(I)c1I
• InChI: InChI=1S/C34H21F2I9O11S/c35-34(36,57(50,51)52)13-53-29(49)30-7-31(54-26(46)16-3-14(37)5-20(41)23(16)43)10-32(8-30,55-27(47)17-4-15(38)6-21(42)24(17)44)12-33(9-30,11-31)56-28(48)22-18(39)1-2-19(40)25(22)45/h1-6H,7-13H2,(H,50,51,52)/p-1
• InChIKey: LWCWBZNPYGJSEG-UHFFFAOYSA-M
• XLogP: 10.26
• TPSA: 162.40 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1816.72
LogP ≤ 5	10.26
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3,5-bis[(2,3,5-triiodobenzoyl)oxy]-7-(2,3,6-triiodobenzoyl)oxyadamantane-1-carbonyl]oxy-1,1-difluoroethanesulfonate?

The IUPAC name of 2-[3,5-bis[(2,3,5-triiodobenzoyl)oxy]-7-(2,3,6-triiodobenzoyl)oxyadamantane-1-carbonyl]oxy-1,1-difluoroethanesulfonate (CID 140828201) is 2-[3,5-bis[(2,3,5-triiodobenzoyl)oxy]-7-(2,3,6-triiodobenzoyl)oxyadamantane-1-carbonyl]oxy-1,1-difluoroethanesulfonate.

What is the SMILES notation for 2-[3,5-bis[(2,3,5-triiodobenzoyl)oxy]-7-(2,3,6-triiodobenzoyl)oxyadamantane-1-carbonyl]oxy-1,1-difluoroethanesulfonate?

The canonical SMILES for 2-[3,5-bis[(2,3,5-triiodobenzoyl)oxy]-7-(2,3,6-triiodobenzoyl)oxyadamantane-1-carbonyl]oxy-1,1-difluoroethanesulfonate is O=C(OC12CC3(OC(=O)c4cc(I)cc(I)c4I)CC(OC(=O)c4c(I)ccc(I)c4I)(C1)CC(C(=O)OCC(F)(F)S(=O)(=O)[O-])(C2)C3)c1cc(I)cc(I)c1I.

What is the InChIKey of 2-[3,5-bis[(2,3,5-triiodobenzoyl)oxy]-7-(2,3,6-triiodobenzoyl)oxyadamantane-1-carbonyl]oxy-1,1-difluoroethanesulfonate?

The InChIKey is LWCWBZNPYGJSEG-UHFFFAOYSA-M. The full InChI is InChI=1S/C34H21F2I9O11S/c35-34(36,57(50,51)52)13-53-29(49)30-7-31(54-26(46)16-3-14(37)5-20(41)23(16)43)10-32(8-30,55-27(47)17-4-15(38)6-21(42)24(17)44)12-33(9-30,11-31)56-28(48)22-18(39)1-2-19(40)25(22)45/h1-6H,7-13H2,(H,50,51,52)/p-1.

What are the key properties of 2-[3,5-bis[(2,3,5-triiodobenzoyl)oxy]-7-(2,3,6-triiodobenzoyl)oxyadamantane-1-carbonyl]oxy-1,1-difluoroethanesulfonate?

2-[3,5-bis[(2,3,5-triiodobenzoyl)oxy]-7-(2,3,6-triiodobenzoyl)oxyadamantane-1-carbonyl]oxy-1,1-difluoroethanesulfonate has a molecular weight of 1816.72 g/mol, XLogP of 10.26, 10 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3,5-bis[(2,3,5-triiodobenzoyl)oxy]-7-(2,3,6-triiodobenzoyl)oxyadamantane-1-carbonyl]oxy-1,1-difluoroethanesulfonate is sourced from PubChem (CID 140828201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).