1,1-difluoro-2-[3-[2-nitro-4-(2,3,5-triiodobenzoyl)oxybenzoyl]oxyadamantane-1-carbonyl]oxyethanesulfonic acid

C27H22F2I3NO11S — CID 166044245

About 1,1-difluoro-2-[3-[2-nitro-4-(2,3,5-triiodobenzoyl)oxybenzoyl]oxyadamantane-1-carbonyl]oxyethanesulfonic acid

1,1-difluoro-2-[3-[2-nitro-4-(2,3,5-triiodobenzoyl)oxybenzoyl]oxyadamantane-1-carbonyl]oxyethanesulfonic acid (PubChem CID 166044245) has the molecular formula C27H22F2I3NO11S and a molecular weight of 987.24 g/mol. Its IUPAC name is 1,1-difluoro-2-[3-[2-nitro-4-(2,3,5-triiodobenzoyl)oxybenzoyl]oxyadamantane-1-carbonyl]oxyethanesulfonic acid.

Molecular Properties

• Compound Name: 1,1-difluoro-2-[3-[2-nitro-4-(2,3,5-triiodobenzoyl)oxybenzoyl]oxyadamantane-1-carbonyl]oxyethanesulfonic acid
• PubChem CID: 166044245
• Molecular Formula: C27H22F2I3NO11S
• Molecular Weight: 987.24 g/mol
• Exact Mass: 986.80
• IUPAC Name: 1,1-difluoro-2-[3-[2-nitro-4-(2,3,5-triiodobenzoyl)oxybenzoyl]oxyadamantane-1-carbonyl]oxyethanesulfonic acid
• SMILES: O=C(OC12CC3CC(C1)CC(C(=O)OCC(F)(F)S(=O)(=O)O)(C3)C2)c1ccc(OC(=O)c2cc(I)cc(I)c2I)cc1[N+](=O)[O-]
• InChI: InChI=1S/C27H22F2I3NO11S/c28-27(29,45(39,40)41)12-42-24(36)25-7-13-3-14(8-25)10-26(9-13,11-25)44-23(35)17-2-1-16(6-20(17)33(37)38)43-22(34)18-4-15(30)5-19(31)21(18)32/h1-2,4-6,13-14H,3,7-12H2,(H,39,40,41)
• InChIKey: OEYUTKCEAIHVQH-UHFFFAOYSA-N
• XLogP: 6.15
• TPSA: 176.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	987.24
LogP ≤ 5	6.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1,1-difluoro-2-[3-[2-nitro-4-(2,3,5-triiodobenzoyl)oxybenzoyl]oxyadamantane-1-carbonyl]oxyethanesulfonic acid?

The IUPAC name of 1,1-difluoro-2-[3-[2-nitro-4-(2,3,5-triiodobenzoyl)oxybenzoyl]oxyadamantane-1-carbonyl]oxyethanesulfonic acid (CID 166044245) is 1,1-difluoro-2-[3-[2-nitro-4-(2,3,5-triiodobenzoyl)oxybenzoyl]oxyadamantane-1-carbonyl]oxyethanesulfonic acid.

What is the SMILES notation for 1,1-difluoro-2-[3-[2-nitro-4-(2,3,5-triiodobenzoyl)oxybenzoyl]oxyadamantane-1-carbonyl]oxyethanesulfonic acid?

The canonical SMILES for 1,1-difluoro-2-[3-[2-nitro-4-(2,3,5-triiodobenzoyl)oxybenzoyl]oxyadamantane-1-carbonyl]oxyethanesulfonic acid is O=C(OC12CC3CC(C1)CC(C(=O)OCC(F)(F)S(=O)(=O)O)(C3)C2)c1ccc(OC(=O)c2cc(I)cc(I)c2I)cc1[N+](=O)[O-].

What is the InChIKey of 1,1-difluoro-2-[3-[2-nitro-4-(2,3,5-triiodobenzoyl)oxybenzoyl]oxyadamantane-1-carbonyl]oxyethanesulfonic acid?

The InChIKey is OEYUTKCEAIHVQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22F2I3NO11S/c28-27(29,45(39,40)41)12-42-24(36)25-7-13-3-14(8-25)10-26(9-13,11-25)44-23(35)17-2-1-16(6-20(17)33(37)38)43-22(34)18-4-15(30)5-19(31)21(18)32/h1-2,4-6,13-14H,3,7-12H2,(H,39,40,41).

What are the key properties of 1,1-difluoro-2-[3-[2-nitro-4-(2,3,5-triiodobenzoyl)oxybenzoyl]oxyadamantane-1-carbonyl]oxyethanesulfonic acid?

1,1-difluoro-2-[3-[2-nitro-4-(2,3,5-triiodobenzoyl)oxybenzoyl]oxyadamantane-1-carbonyl]oxyethanesulfonic acid has a molecular weight of 987.24 g/mol, XLogP of 6.15, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1,1-difluoro-2-[3-[2-nitro-4-(2,3,5-triiodobenzoyl)oxybenzoyl]oxyadamantane-1-carbonyl]oxyethanesulfonic acid is sourced from PubChem (CID 166044245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).