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

C29H20ClN3O8S — CID 98377343

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

[4-[(3S,3aR,6aS)-5-(4-chlorophenyl)-2-(3-nitrophenyl)-4,6-dioxo-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-3-yl]phenyl] benzenesulfonate (PubChem CID 98377343) has the molecular formula C29H20ClN3O8S and a molecular weight of 606.01 g/mol. Its IUPAC name is [4-[(3S,3aR,6aS)-5-(4-chlorophenyl)-2-(3-nitrophenyl)-4,6-dioxo-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-3-yl]phenyl] benzenesulfonate.

Molecular Properties

• Compound Name: [4-[(3S,3aR,6aS)-5-(4-chlorophenyl)-2-(3-nitrophenyl)-4,6-dioxo-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-3-yl]phenyl] benzenesulfonate
• PubChem CID: 98377343
• Molecular Formula: C29H20ClN3O8S
• Molecular Weight: 606.01 g/mol
• Exact Mass: 605.07
• IUPAC Name: [4-[(3S,3aR,6aS)-5-(4-chlorophenyl)-2-(3-nitrophenyl)-4,6-dioxo-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-3-yl]phenyl] benzenesulfonate
• SMILES: O=C1[C@H]2[C@H](ON(c3cccc([N+](=O)[O-])c3)[C@@H]2c2ccc(OS(=O)(=O)c3ccccc3)cc2)C(=O)N1c1ccc(Cl)cc1
• InChI: InChI=1S/C29H20ClN3O8S/c30-19-11-13-20(14-12-19)31-28(34)25-26(32(40-27(25)29(31)35)21-5-4-6-22(17-21)33(36)37)18-9-15-23(16-10-18)41-42(38,39)24-7-2-1-3-8-24/h1-17,25-27H/t25-,26-,27+/m1/s1
• InChIKey: ZOBFGCHQGWUOAD-PFBJBMPXSA-N
• XLogP: 5.07
• TPSA: 136.36 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	606.01
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', '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-[(3S,3aR,6aS)-5-(4-chlorophenyl)-2-(3-nitrophenyl)-4,6-dioxo-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-3-yl]phenyl] benzenesulfonate?

The IUPAC name of [4-[(3S,3aR,6aS)-5-(4-chlorophenyl)-2-(3-nitrophenyl)-4,6-dioxo-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-3-yl]phenyl] benzenesulfonate (CID 98377343) is [4-[(3S,3aR,6aS)-5-(4-chlorophenyl)-2-(3-nitrophenyl)-4,6-dioxo-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-3-yl]phenyl] benzenesulfonate.

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

The canonical SMILES for [4-[(3S,3aR,6aS)-5-(4-chlorophenyl)-2-(3-nitrophenyl)-4,6-dioxo-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-3-yl]phenyl] benzenesulfonate is O=C1[C@H]2[C@H](ON(c3cccc([N+](=O)[O-])c3)[C@@H]2c2ccc(OS(=O)(=O)c3ccccc3)cc2)C(=O)N1c1ccc(Cl)cc1.

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

The InChIKey is ZOBFGCHQGWUOAD-PFBJBMPXSA-N. The full InChI is InChI=1S/C29H20ClN3O8S/c30-19-11-13-20(14-12-19)31-28(34)25-26(32(40-27(25)29(31)35)21-5-4-6-22(17-21)33(36)37)18-9-15-23(16-10-18)41-42(38,39)24-7-2-1-3-8-24/h1-17,25-27H/t25-,26-,27+/m1/s1.

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

[4-[(3S,3aR,6aS)-5-(4-chlorophenyl)-2-(3-nitrophenyl)-4,6-dioxo-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-3-yl]phenyl] benzenesulfonate has a molecular weight of 606.01 g/mol, XLogP of 5.07, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(3S,3aR,6aS)-5-(4-chlorophenyl)-2-(3-nitrophenyl)-4,6-dioxo-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-3-yl]phenyl] benzenesulfonate is sourced from PubChem (CID 98377343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).