2,3,5,6-tetrafluoro-4-[3-(2,4,6-tribromobenzoyl)oxyadamantane-1-carbonyl]oxybenzenesulfonate

C24H16Br3F4O7S- — CID 176596837

About 2,3,5,6-tetrafluoro-4-[3-(2,4,6-tribromobenzoyl)oxyadamantane-1-carbonyl]oxybenzenesulfonate

2,3,5,6-tetrafluoro-4-[3-(2,4,6-tribromobenzoyl)oxyadamantane-1-carbonyl]oxybenzenesulfonate (PubChem CID 176596837) has the molecular formula C24H16Br3F4O7S- and a molecular weight of 764.16 g/mol. Its IUPAC name is 2,3,5,6-tetrafluoro-4-[3-(2,4,6-tribromobenzoyl)oxyadamantane-1-carbonyl]oxybenzenesulfonate.

Molecular Properties

• Compound Name: 2,3,5,6-tetrafluoro-4-[3-(2,4,6-tribromobenzoyl)oxyadamantane-1-carbonyl]oxybenzenesulfonate
• PubChem CID: 176596837
• Molecular Formula: C24H16Br3F4O7S-
• Molecular Weight: 764.16 g/mol
• Exact Mass: 760.81
• IUPAC Name: 2,3,5,6-tetrafluoro-4-[3-(2,4,6-tribromobenzoyl)oxyadamantane-1-carbonyl]oxybenzenesulfonate
• SMILES: O=C(OC12CC3CC(C1)CC(C(=O)Oc1c(F)c(F)c(S(=O)(=O)[O-])c(F)c1F)(C3)C2)c1c(Br)cc(Br)cc1Br
• InChI: InChI=1S/C24H17Br3F4O7S/c25-11-2-12(26)14(13(27)3-11)21(32)38-24-6-9-1-10(7-24)5-23(4-9,8-24)22(33)37-19-15(28)17(30)20(39(34,35)36)18(31)16(19)29/h2-3,9-10H,1,4-8H2,(H,34,35,36)/p-1
• InChIKey: RCPJKFLQFWRDTG-UHFFFAOYSA-M
• XLogP: 6.54
• TPSA: 109.80 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	764.16
LogP ≤ 5	6.54
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', '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-[3-(2,4,6-tribromobenzoyl)oxyadamantane-1-carbonyl]oxybenzenesulfonate?

The IUPAC name of 2,3,5,6-tetrafluoro-4-[3-(2,4,6-tribromobenzoyl)oxyadamantane-1-carbonyl]oxybenzenesulfonate (CID 176596837) is 2,3,5,6-tetrafluoro-4-[3-(2,4,6-tribromobenzoyl)oxyadamantane-1-carbonyl]oxybenzenesulfonate.

What is the SMILES notation for 2,3,5,6-tetrafluoro-4-[3-(2,4,6-tribromobenzoyl)oxyadamantane-1-carbonyl]oxybenzenesulfonate?

The canonical SMILES for 2,3,5,6-tetrafluoro-4-[3-(2,4,6-tribromobenzoyl)oxyadamantane-1-carbonyl]oxybenzenesulfonate is O=C(OC12CC3CC(C1)CC(C(=O)Oc1c(F)c(F)c(S(=O)(=O)[O-])c(F)c1F)(C3)C2)c1c(Br)cc(Br)cc1Br.

What is the InChIKey of 2,3,5,6-tetrafluoro-4-[3-(2,4,6-tribromobenzoyl)oxyadamantane-1-carbonyl]oxybenzenesulfonate?

The InChIKey is RCPJKFLQFWRDTG-UHFFFAOYSA-M. The full InChI is InChI=1S/C24H17Br3F4O7S/c25-11-2-12(26)14(13(27)3-11)21(32)38-24-6-9-1-10(7-24)5-23(4-9,8-24)22(33)37-19-15(28)17(30)20(39(34,35)36)18(31)16(19)29/h2-3,9-10H,1,4-8H2,(H,34,35,36)/p-1.

What are the key properties of 2,3,5,6-tetrafluoro-4-[3-(2,4,6-tribromobenzoyl)oxyadamantane-1-carbonyl]oxybenzenesulfonate?

2,3,5,6-tetrafluoro-4-[3-(2,4,6-tribromobenzoyl)oxyadamantane-1-carbonyl]oxybenzenesulfonate has a molecular weight of 764.16 g/mol, XLogP of 6.54, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2,3,5,6-tetrafluoro-4-[3-(2,4,6-tribromobenzoyl)oxyadamantane-1-carbonyl]oxybenzenesulfonate is sourced from PubChem (CID 176596837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).