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

C29H21ClN2O6S — CID 98380721

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

[4-[(3R,3aR,6aR)-5-(4-chlorophenyl)-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-3-yl]phenyl] benzenesulfonate (PubChem CID 98380721) has the molecular formula C29H21ClN2O6S and a molecular weight of 561.02 g/mol. Its IUPAC name is [4-[(3R,3aR,6aR)-5-(4-chlorophenyl)-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-3-yl]phenyl] benzenesulfonate.

Molecular Properties

• Compound Name: [4-[(3R,3aR,6aR)-5-(4-chlorophenyl)-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-3-yl]phenyl] benzenesulfonate
• PubChem CID: 98380721
• Molecular Formula: C29H21ClN2O6S
• Molecular Weight: 561.02 g/mol
• Exact Mass: 560.08
• IUPAC Name: [4-[(3R,3aR,6aR)-5-(4-chlorophenyl)-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]2c2ccc(OS(=O)(=O)c3ccccc3)cc2)C(=O)N1c1ccc(Cl)cc1
• InChI: InChI=1S/C29H21ClN2O6S/c30-20-13-15-21(16-14-20)31-28(33)25-26(32(37-27(25)29(31)34)22-7-3-1-4-8-22)19-11-17-23(18-12-19)38-39(35,36)24-9-5-2-6-10-24/h1-18,25-27H/t25-,26+,27-/m1/s1
• InChIKey: UKRDWDBPEWEPTA-KWXIBIRDSA-N
• XLogP: 5.16
• TPSA: 93.22 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.02
LogP ≤ 5	5.16
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 [4-[(3R,3aR,6aR)-5-(4-chlorophenyl)-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-3-yl]phenyl] benzenesulfonate?

The IUPAC name of [4-[(3R,3aR,6aR)-5-(4-chlorophenyl)-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-3-yl]phenyl] benzenesulfonate (CID 98380721) is [4-[(3R,3aR,6aR)-5-(4-chlorophenyl)-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 [4-[(3R,3aR,6aR)-5-(4-chlorophenyl)-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-3-yl]phenyl] benzenesulfonate?

The canonical SMILES for [4-[(3R,3aR,6aR)-5-(4-chlorophenyl)-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]2c2ccc(OS(=O)(=O)c3ccccc3)cc2)C(=O)N1c1ccc(Cl)cc1.

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

The InChIKey is UKRDWDBPEWEPTA-KWXIBIRDSA-N. The full InChI is InChI=1S/C29H21ClN2O6S/c30-20-13-15-21(16-14-20)31-28(33)25-26(32(37-27(25)29(31)34)22-7-3-1-4-8-22)19-11-17-23(18-12-19)38-39(35,36)24-9-5-2-6-10-24/h1-18,25-27H/t25-,26+,27-/m1/s1.

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

[4-[(3R,3aR,6aR)-5-(4-chlorophenyl)-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 561.02 g/mol, XLogP of 5.16, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(3R,3aR,6aR)-5-(4-chlorophenyl)-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 98380721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).