2,3,5,6-tetrafluoro-4-[10-(2,4,6-tribromobenzoyl)oxyanthracene-9-carbonyl]oxybenzenesulfonic acid

C28H11Br3F4O7S — CID 176596733

About 2,3,5,6-tetrafluoro-4-[10-(2,4,6-tribromobenzoyl)oxyanthracene-9-carbonyl]oxybenzenesulfonic acid

2,3,5,6-tetrafluoro-4-[10-(2,4,6-tribromobenzoyl)oxyanthracene-9-carbonyl]oxybenzenesulfonic acid (PubChem CID 176596733) has the molecular formula C28H11Br3F4O7S and a molecular weight of 807.16 g/mol. Its IUPAC name is 2,3,5,6-tetrafluoro-4-[10-(2,4,6-tribromobenzoyl)oxyanthracene-9-carbonyl]oxybenzenesulfonic acid.

Molecular Properties

• Compound Name: 2,3,5,6-tetrafluoro-4-[10-(2,4,6-tribromobenzoyl)oxyanthracene-9-carbonyl]oxybenzenesulfonic acid
• PubChem CID: 176596733
• Molecular Formula: C28H11Br3F4O7S
• Molecular Weight: 807.16 g/mol
• Exact Mass: 803.77
• IUPAC Name: 2,3,5,6-tetrafluoro-4-[10-(2,4,6-tribromobenzoyl)oxyanthracene-9-carbonyl]oxybenzenesulfonic acid
• SMILES: O=C(Oc1c2ccccc2c(C(=O)Oc2c(F)c(F)c(S(=O)(=O)O)c(F)c2F)c2ccccc12)c1c(Br)cc(Br)cc1Br
• InChI: InChI=1S/C28H11Br3F4O7S/c29-11-9-16(30)19(17(31)10-11)28(37)41-24-14-7-3-1-5-12(14)18(13-6-2-4-8-15(13)24)27(36)42-25-20(32)22(34)26(43(38,39)40)23(35)21(25)33/h1-10H,(H,38,39,40)
• InChIKey: FFQJHIYKRGKBPM-UHFFFAOYSA-N
• XLogP: 8.52
• TPSA: 106.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	807.16
LogP ≤ 5	8.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', '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-[10-(2,4,6-tribromobenzoyl)oxyanthracene-9-carbonyl]oxybenzenesulfonic acid?

The IUPAC name of 2,3,5,6-tetrafluoro-4-[10-(2,4,6-tribromobenzoyl)oxyanthracene-9-carbonyl]oxybenzenesulfonic acid (CID 176596733) is 2,3,5,6-tetrafluoro-4-[10-(2,4,6-tribromobenzoyl)oxyanthracene-9-carbonyl]oxybenzenesulfonic acid.

What is the SMILES notation for 2,3,5,6-tetrafluoro-4-[10-(2,4,6-tribromobenzoyl)oxyanthracene-9-carbonyl]oxybenzenesulfonic acid?

The canonical SMILES for 2,3,5,6-tetrafluoro-4-[10-(2,4,6-tribromobenzoyl)oxyanthracene-9-carbonyl]oxybenzenesulfonic acid is O=C(Oc1c2ccccc2c(C(=O)Oc2c(F)c(F)c(S(=O)(=O)O)c(F)c2F)c2ccccc12)c1c(Br)cc(Br)cc1Br.

What is the InChIKey of 2,3,5,6-tetrafluoro-4-[10-(2,4,6-tribromobenzoyl)oxyanthracene-9-carbonyl]oxybenzenesulfonic acid?

The InChIKey is FFQJHIYKRGKBPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H11Br3F4O7S/c29-11-9-16(30)19(17(31)10-11)28(37)41-24-14-7-3-1-5-12(14)18(13-6-2-4-8-15(13)24)27(36)42-25-20(32)22(34)26(43(38,39)40)23(35)21(25)33/h1-10H,(H,38,39,40).

What are the key properties of 2,3,5,6-tetrafluoro-4-[10-(2,4,6-tribromobenzoyl)oxyanthracene-9-carbonyl]oxybenzenesulfonic acid?

2,3,5,6-tetrafluoro-4-[10-(2,4,6-tribromobenzoyl)oxyanthracene-9-carbonyl]oxybenzenesulfonic acid has a molecular weight of 807.16 g/mol, XLogP of 8.52, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2,3,5,6-tetrafluoro-4-[10-(2,4,6-tribromobenzoyl)oxyanthracene-9-carbonyl]oxybenzenesulfonic acid is sourced from PubChem (CID 176596733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).