2,3,5,6-tetrafluoro-4-[4-[2-(2,4,6-triiodo-3-oxidobenzoyl)oxyethoxy]naphthalene-1-carbonyl]oxybenzenesulfonate

C26H11F4I3O9S-2 — CID 176830311

About 2,3,5,6-tetrafluoro-4-[4-[2-(2,4,6-triiodo-3-oxidobenzoyl)oxyethoxy]naphthalene-1-carbonyl]oxybenzenesulfonate

2,3,5,6-tetrafluoro-4-[4-[2-(2,4,6-triiodo-3-oxidobenzoyl)oxyethoxy]naphthalene-1-carbonyl]oxybenzenesulfonate (PubChem CID 176830311) has the molecular formula C26H11F4I3O9S-2 and a molecular weight of 956.14 g/mol. Its IUPAC name is 2,3,5,6-tetrafluoro-4-[4-[2-(2,4,6-triiodo-3-oxidobenzoyl)oxyethoxy]naphthalene-1-carbonyl]oxybenzenesulfonate.

Molecular Properties

• Compound Name: 2,3,5,6-tetrafluoro-4-[4-[2-(2,4,6-triiodo-3-oxidobenzoyl)oxyethoxy]naphthalene-1-carbonyl]oxybenzenesulfonate
• PubChem CID: 176830311
• Molecular Formula: C26H11F4I3O9S-2
• Molecular Weight: 956.14 g/mol
• Exact Mass: 955.72
• IUPAC Name: 2,3,5,6-tetrafluoro-4-[4-[2-(2,4,6-triiodo-3-oxidobenzoyl)oxyethoxy]naphthalene-1-carbonyl]oxybenzenesulfonate
• SMILES: O=C(OCCOc1ccc(C(=O)Oc2c(F)c(F)c(S(=O)(=O)[O-])c(F)c2F)c2ccccc12)c1c(I)cc(I)c([O-])c1I
• InChI: InChI=1S/C26H13F4I3O9S/c27-17-19(29)24(43(37,38)39)20(30)18(28)23(17)42-25(35)12-5-6-15(11-4-2-1-3-10(11)12)40-7-8-41-26(36)16-13(31)9-14(32)22(34)21(16)33/h1-6,9,34H,7-8H2,(H,37,38,39)/p-2
• InChIKey: ISWXWZYRHQSTNQ-UHFFFAOYSA-L
• XLogP: 5.64
• TPSA: 142.09 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	956.14
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[4-[2-(2,4,6-triiodo-3-oxidobenzoyl)oxyethoxy]naphthalene-1-carbonyl]oxybenzenesulfonate?

The IUPAC name of 2,3,5,6-tetrafluoro-4-[4-[2-(2,4,6-triiodo-3-oxidobenzoyl)oxyethoxy]naphthalene-1-carbonyl]oxybenzenesulfonate (CID 176830311) is 2,3,5,6-tetrafluoro-4-[4-[2-(2,4,6-triiodo-3-oxidobenzoyl)oxyethoxy]naphthalene-1-carbonyl]oxybenzenesulfonate.

What is the SMILES notation for 2,3,5,6-tetrafluoro-4-[4-[2-(2,4,6-triiodo-3-oxidobenzoyl)oxyethoxy]naphthalene-1-carbonyl]oxybenzenesulfonate?

The canonical SMILES for 2,3,5,6-tetrafluoro-4-[4-[2-(2,4,6-triiodo-3-oxidobenzoyl)oxyethoxy]naphthalene-1-carbonyl]oxybenzenesulfonate is O=C(OCCOc1ccc(C(=O)Oc2c(F)c(F)c(S(=O)(=O)[O-])c(F)c2F)c2ccccc12)c1c(I)cc(I)c([O-])c1I.

What is the InChIKey of 2,3,5,6-tetrafluoro-4-[4-[2-(2,4,6-triiodo-3-oxidobenzoyl)oxyethoxy]naphthalene-1-carbonyl]oxybenzenesulfonate?

The InChIKey is ISWXWZYRHQSTNQ-UHFFFAOYSA-L. The full InChI is InChI=1S/C26H13F4I3O9S/c27-17-19(29)24(43(37,38)39)20(30)18(28)23(17)42-25(35)12-5-6-15(11-4-2-1-3-10(11)12)40-7-8-41-26(36)16-13(31)9-14(32)22(34)21(16)33/h1-6,9,34H,7-8H2,(H,37,38,39)/p-2.

What are the key properties of 2,3,5,6-tetrafluoro-4-[4-[2-(2,4,6-triiodo-3-oxidobenzoyl)oxyethoxy]naphthalene-1-carbonyl]oxybenzenesulfonate?

2,3,5,6-tetrafluoro-4-[4-[2-(2,4,6-triiodo-3-oxidobenzoyl)oxyethoxy]naphthalene-1-carbonyl]oxybenzenesulfonate has a molecular weight of 956.14 g/mol, XLogP of 5.64, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2,3,5,6-tetrafluoro-4-[4-[2-(2,4,6-triiodo-3-oxidobenzoyl)oxyethoxy]naphthalene-1-carbonyl]oxybenzenesulfonate is sourced from PubChem (CID 176830311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).