[4-[(1S,2R,6R,7R,8R,9S)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]phenyl] benzenesulfonate

C21H17Br2NO5S — CID 98120910

About [4-[(1S,2R,6R,7R,8R,9S)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]phenyl] benzenesulfonate

[4-[(1S,2R,6R,7R,8R,9S)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]phenyl] benzenesulfonate (PubChem CID 98120910) has the molecular formula C21H17Br2NO5S and a molecular weight of 555.24 g/mol. Its IUPAC name is [4-[(1S,2R,6R,7R,8R,9S)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]phenyl] benzenesulfonate.

Molecular Properties

• Compound Name: [4-[(1S,2R,6R,7R,8R,9S)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]phenyl] benzenesulfonate
• PubChem CID: 98120910
• Molecular Formula: C21H17Br2NO5S
• Molecular Weight: 555.24 g/mol
• Exact Mass: 552.92
• IUPAC Name: [4-[(1S,2R,6R,7R,8R,9S)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]phenyl] benzenesulfonate
• SMILES: O=C1[C@H]2[C@@H]3C[C@@H]([C@@H](Br)[C@H]3Br)[C@@H]2C(=O)N1c1ccc(OS(=O)(=O)c2ccccc2)cc1
• InChI: InChI=1S/C21H17Br2NO5S/c22-18-14-10-15(19(18)23)17-16(14)20(25)24(21(17)26)11-6-8-12(9-7-11)29-30(27,28)13-4-2-1-3-5-13/h1-9,14-19H,10H2/t14-,15+,16-,17-,18-,19+/m0/s1
• InChIKey: ONGCVNVDCDIOOH-CABLIKTCSA-N
• XLogP: 3.74
• TPSA: 80.75 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.24
LogP ≤ 5	3.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[(1S,2R,6R,7R,8R,9S)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]phenyl] benzenesulfonate?

The IUPAC name of [4-[(1S,2R,6R,7R,8R,9S)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]phenyl] benzenesulfonate (CID 98120910) is [4-[(1S,2R,6R,7R,8R,9S)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]phenyl] benzenesulfonate.

What is the SMILES notation for [4-[(1S,2R,6R,7R,8R,9S)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]phenyl] benzenesulfonate?

The canonical SMILES for [4-[(1S,2R,6R,7R,8R,9S)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]phenyl] benzenesulfonate is O=C1[C@H]2[C@@H]3C[C@@H]([C@@H](Br)[C@H]3Br)[C@@H]2C(=O)N1c1ccc(OS(=O)(=O)c2ccccc2)cc1.

What is the InChIKey of [4-[(1S,2R,6R,7R,8R,9S)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]phenyl] benzenesulfonate?

The InChIKey is ONGCVNVDCDIOOH-CABLIKTCSA-N. The full InChI is InChI=1S/C21H17Br2NO5S/c22-18-14-10-15(19(18)23)17-16(14)20(25)24(21(17)26)11-6-8-12(9-7-11)29-30(27,28)13-4-2-1-3-5-13/h1-9,14-19H,10H2/t14-,15+,16-,17-,18-,19+/m0/s1.

What are the key properties of [4-[(1S,2R,6R,7R,8R,9S)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]phenyl] benzenesulfonate?

[4-[(1S,2R,6R,7R,8R,9S)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]phenyl] benzenesulfonate has a molecular weight of 555.24 g/mol, XLogP of 3.74, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(1S,2R,6R,7R,8R,9S)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]phenyl] benzenesulfonate is sourced from PubChem (CID 98120910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).