methyl 3-(4-methylsulfonylphenyl)-4-[3-(nitrooxymethyl)phenoxy]carbonyloxy-2-phenylbut-2-enoate

C26H23NO10S — CID 90702684

About methyl 3-(4-methylsulfonylphenyl)-4-[3-(nitrooxymethyl)phenoxy]carbonyloxy-2-phenylbut-2-enoate

methyl 3-(4-methylsulfonylphenyl)-4-[3-(nitrooxymethyl)phenoxy]carbonyloxy-2-phenylbut-2-enoate (PubChem CID 90702684) has the molecular formula C26H23NO10S and a molecular weight of 541.53 g/mol. Its IUPAC name is methyl 3-(4-methylsulfonylphenyl)-4-[3-(nitrooxymethyl)phenoxy]carbonyloxy-2-phenylbut-2-enoate.

Molecular Properties

• Compound Name: methyl 3-(4-methylsulfonylphenyl)-4-[3-(nitrooxymethyl)phenoxy]carbonyloxy-2-phenylbut-2-enoate
• PubChem CID: 90702684
• Molecular Formula: C26H23NO10S
• Molecular Weight: 541.53 g/mol
• Exact Mass: 541.10
• IUPAC Name: methyl 3-(4-methylsulfonylphenyl)-4-[3-(nitrooxymethyl)phenoxy]carbonyloxy-2-phenylbut-2-enoate
• SMILES: COC(=O)C(=C(COC(=O)Oc1cccc(CO[N+](=O)[O-])c1)c1ccc(S(C)(=O)=O)cc1)c1ccccc1
• InChI: InChI=1S/C26H23NO10S/c1-34-25(28)24(20-8-4-3-5-9-20)23(19-11-13-22(14-12-19)38(2,32)33)17-35-26(29)37-21-10-6-7-18(15-21)16-36-27(30)31/h3-15H,16-17H2,1-2H3
• InChIKey: RVKOPZOVOVFOSK-UHFFFAOYSA-N
• XLogP: 4.10
• TPSA: 148.34 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.53
LogP ≤ 5	4.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-methylsulfonylphenyl)-4-[3-(nitrooxymethyl)phenoxy]carbonyloxy-2-phenylbut-2-enoate?

The IUPAC name of methyl 3-(4-methylsulfonylphenyl)-4-[3-(nitrooxymethyl)phenoxy]carbonyloxy-2-phenylbut-2-enoate (CID 90702684) is methyl 3-(4-methylsulfonylphenyl)-4-[3-(nitrooxymethyl)phenoxy]carbonyloxy-2-phenylbut-2-enoate.

What is the SMILES notation for methyl 3-(4-methylsulfonylphenyl)-4-[3-(nitrooxymethyl)phenoxy]carbonyloxy-2-phenylbut-2-enoate?

The canonical SMILES for methyl 3-(4-methylsulfonylphenyl)-4-[3-(nitrooxymethyl)phenoxy]carbonyloxy-2-phenylbut-2-enoate is COC(=O)C(=C(COC(=O)Oc1cccc(CO[N+](=O)[O-])c1)c1ccc(S(C)(=O)=O)cc1)c1ccccc1.

What is the InChIKey of methyl 3-(4-methylsulfonylphenyl)-4-[3-(nitrooxymethyl)phenoxy]carbonyloxy-2-phenylbut-2-enoate?

The InChIKey is RVKOPZOVOVFOSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23NO10S/c1-34-25(28)24(20-8-4-3-5-9-20)23(19-11-13-22(14-12-19)38(2,32)33)17-35-26(29)37-21-10-6-7-18(15-21)16-36-27(30)31/h3-15H,16-17H2,1-2H3.

What are the key properties of methyl 3-(4-methylsulfonylphenyl)-4-[3-(nitrooxymethyl)phenoxy]carbonyloxy-2-phenylbut-2-enoate?

methyl 3-(4-methylsulfonylphenyl)-4-[3-(nitrooxymethyl)phenoxy]carbonyloxy-2-phenylbut-2-enoate has a molecular weight of 541.53 g/mol, XLogP of 4.10, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-(4-methylsulfonylphenyl)-4-[3-(nitrooxymethyl)phenoxy]carbonyloxy-2-phenylbut-2-enoate is sourced from PubChem (CID 90702684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).