3-[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylmethyl]phenyl]-2,4-dinitrobenzenesulfonic acid

C25H24N2O13S2 — CID 87269951

About 3-[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylmethyl]phenyl]-2,4-dinitrobenzenesulfonic acid

3-[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylmethyl]phenyl]-2,4-dinitrobenzenesulfonic acid (PubChem CID 87269951) has the molecular formula C25H24N2O13S2 and a molecular weight of 624.60 g/mol. Its IUPAC name is 3-[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylmethyl]phenyl]-2,4-dinitrobenzenesulfonic acid.

Molecular Properties

• Compound Name: 3-[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylmethyl]phenyl]-2,4-dinitrobenzenesulfonic acid
• PubChem CID: 87269951
• Molecular Formula: C25H24N2O13S2
• Molecular Weight: 624.60 g/mol
• Exact Mass: 624.07
• IUPAC Name: 3-[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylmethyl]phenyl]-2,4-dinitrobenzenesulfonic acid
• SMILES: COc1cc(OC)c(/C=C/S(=O)(=O)Cc2ccc(OC)c(-c3c([N+](=O)[O-])ccc(S(=O)(=O)O)c3[N+](=O)[O-])c2)c(OC)c1
• InChI: InChI=1S/C25H24N2O13S2/c1-37-16-12-21(39-3)17(22(13-16)40-4)9-10-41(32,33)14-15-5-7-20(38-2)18(11-15)24-19(26(28)29)6-8-23(42(34,35)36)25(24)27(30)31/h5-13H,14H2,1-4H3,(H,34,35,36)/b10-9+
• InChIKey: KWVSICRFEFMZMD-MDZDMXLPSA-N
• XLogP: 4.04
• TPSA: 211.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	624.60
LogP ≤ 5	4.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylmethyl]phenyl]-2,4-dinitrobenzenesulfonic acid?

The IUPAC name of 3-[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylmethyl]phenyl]-2,4-dinitrobenzenesulfonic acid (CID 87269951) is 3-[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylmethyl]phenyl]-2,4-dinitrobenzenesulfonic acid.

What is the SMILES notation for 3-[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylmethyl]phenyl]-2,4-dinitrobenzenesulfonic acid?

The canonical SMILES for 3-[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylmethyl]phenyl]-2,4-dinitrobenzenesulfonic acid is COc1cc(OC)c(/C=C/S(=O)(=O)Cc2ccc(OC)c(-c3c([N+](=O)[O-])ccc(S(=O)(=O)O)c3[N+](=O)[O-])c2)c(OC)c1.

What is the InChIKey of 3-[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylmethyl]phenyl]-2,4-dinitrobenzenesulfonic acid?

The InChIKey is KWVSICRFEFMZMD-MDZDMXLPSA-N. The full InChI is InChI=1S/C25H24N2O13S2/c1-37-16-12-21(39-3)17(22(13-16)40-4)9-10-41(32,33)14-15-5-7-20(38-2)18(11-15)24-19(26(28)29)6-8-23(42(34,35)36)25(24)27(30)31/h5-13H,14H2,1-4H3,(H,34,35,36)/b10-9+.

What are the key properties of 3-[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylmethyl]phenyl]-2,4-dinitrobenzenesulfonic acid?

3-[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylmethyl]phenyl]-2,4-dinitrobenzenesulfonic acid has a molecular weight of 624.60 g/mol, XLogP of 4.04, 12 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylmethyl]phenyl]-2,4-dinitrobenzenesulfonic acid is sourced from PubChem (CID 87269951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).