[2-[(3R,3aS,6aR)-5-(3,4-dichlorophenyl)-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-3-yl]phenyl] benzenesulfonate

C29H20Cl2N2O6S — CID 2066992

About [2-[(3R,3aS,6aR)-5-(3,4-dichlorophenyl)-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-3-yl]phenyl] benzenesulfonate

[2-[(3R,3aS,6aR)-5-(3,4-dichlorophenyl)-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-3-yl]phenyl] benzenesulfonate (PubChem CID 2066992) has the molecular formula C29H20Cl2N2O6S and a molecular weight of 595.46 g/mol. Its IUPAC name is [2-[(3R,3aS,6aR)-5-(3,4-dichlorophenyl)-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-3-yl]phenyl] benzenesulfonate.

Molecular Properties

• Compound Name: [2-[(3R,3aS,6aR)-5-(3,4-dichlorophenyl)-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-3-yl]phenyl] benzenesulfonate
• PubChem CID: 2066992
• Molecular Formula: C29H20Cl2N2O6S
• Molecular Weight: 595.46 g/mol
• Exact Mass: 594.04
• IUPAC Name: [2-[(3R,3aS,6aR)-5-(3,4-dichlorophenyl)-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-3-yl]phenyl] benzenesulfonate
• SMILES: O=C1[C@@H]2[C@@H](ON(c3ccccc3)[C@H]2c2ccccc2OS(=O)(=O)c2ccccc2)C(=O)N1c1ccc(Cl)c(Cl)c1
• InChI: InChI=1S/C29H20Cl2N2O6S/c30-22-16-15-19(17-23(22)31)32-28(34)25-26(33(38-27(25)29(32)35)18-9-3-1-4-10-18)21-13-7-8-14-24(21)39-40(36,37)20-11-5-2-6-12-20/h1-17,25-27H/t25-,26-,27+/m0/s1
• InChIKey: JSTBIZGEHTYPEI-GMQQYTKMSA-N
• XLogP: 5.81
• TPSA: 93.22 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	595.46
LogP ≤ 5	5.81
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-[(3R,3aS,6aR)-5-(3,4-dichlorophenyl)-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-3-yl]phenyl] benzenesulfonate?

The IUPAC name of [2-[(3R,3aS,6aR)-5-(3,4-dichlorophenyl)-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-3-yl]phenyl] benzenesulfonate (CID 2066992) is [2-[(3R,3aS,6aR)-5-(3,4-dichlorophenyl)-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-3-yl]phenyl] benzenesulfonate.

What is the SMILES notation for [2-[(3R,3aS,6aR)-5-(3,4-dichlorophenyl)-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-3-yl]phenyl] benzenesulfonate?

The canonical SMILES for [2-[(3R,3aS,6aR)-5-(3,4-dichlorophenyl)-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-3-yl]phenyl] benzenesulfonate is O=C1[C@@H]2[C@@H](ON(c3ccccc3)[C@H]2c2ccccc2OS(=O)(=O)c2ccccc2)C(=O)N1c1ccc(Cl)c(Cl)c1.

What is the InChIKey of [2-[(3R,3aS,6aR)-5-(3,4-dichlorophenyl)-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-3-yl]phenyl] benzenesulfonate?

The InChIKey is JSTBIZGEHTYPEI-GMQQYTKMSA-N. The full InChI is InChI=1S/C29H20Cl2N2O6S/c30-22-16-15-19(17-23(22)31)32-28(34)25-26(33(38-27(25)29(32)35)18-9-3-1-4-10-18)21-13-7-8-14-24(21)39-40(36,37)20-11-5-2-6-12-20/h1-17,25-27H/t25-,26-,27+/m0/s1.

What are the key properties of [2-[(3R,3aS,6aR)-5-(3,4-dichlorophenyl)-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-3-yl]phenyl] benzenesulfonate?

[2-[(3R,3aS,6aR)-5-(3,4-dichlorophenyl)-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-3-yl]phenyl] benzenesulfonate has a molecular weight of 595.46 g/mol, XLogP of 5.81, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(3R,3aS,6aR)-5-(3,4-dichlorophenyl)-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-3-yl]phenyl] benzenesulfonate is sourced from PubChem (CID 2066992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).