2-[2-(4-chloro-2-sulfophenyl)ethenyl]-5-[[(E)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]amino]benzenesulfonic acid

C20H18ClNO10S2 — CID 168568121

About 2-[2-(4-chloro-2-sulfophenyl)ethenyl]-5-[[(E)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]amino]benzenesulfonic acid

2-[2-(4-chloro-2-sulfophenyl)ethenyl]-5-[[(E)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]amino]benzenesulfonic acid (PubChem CID 168568121) has the molecular formula C20H18ClNO10S2 and a molecular weight of 531.95 g/mol. Its IUPAC name is 2-[2-(4-chloro-2-sulfophenyl)ethenyl]-5-[[(E)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]amino]benzenesulfonic acid.

Molecular Properties

• Compound Name: 2-[2-(4-chloro-2-sulfophenyl)ethenyl]-5-[[(E)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]amino]benzenesulfonic acid
• PubChem CID: 168568121
• Molecular Formula: C20H18ClNO10S2
• Molecular Weight: 531.95 g/mol
• Exact Mass: 531.01
• IUPAC Name: 2-[2-(4-chloro-2-sulfophenyl)ethenyl]-5-[[(E)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]amino]benzenesulfonic acid
• SMILES: COC(=O)/C=C(/Nc1ccc(C=Cc2ccc(Cl)cc2S(=O)(=O)O)c(S(=O)(=O)O)c1)C(=O)OC
• InChI: InChI=1S/C20H18ClNO10S2/c1-31-19(23)11-16(20(24)32-2)22-15-8-6-13(18(10-15)34(28,29)30)4-3-12-5-7-14(21)9-17(12)33(25,26)27/h3-11,22H,1-2H3,(H,25,26,27)(H,28,29,30)/b4-3?,16-11+
• InChIKey: VSJOJTJIUATKJG-KCRHZTLNSA-N
• XLogP: 2.65
• TPSA: 173.37 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.95
LogP ≤ 5	2.65
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-chloro-2-sulfophenyl)ethenyl]-5-[[(E)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]amino]benzenesulfonic acid?

The IUPAC name of 2-[2-(4-chloro-2-sulfophenyl)ethenyl]-5-[[(E)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]amino]benzenesulfonic acid (CID 168568121) is 2-[2-(4-chloro-2-sulfophenyl)ethenyl]-5-[[(E)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]amino]benzenesulfonic acid.

What is the SMILES notation for 2-[2-(4-chloro-2-sulfophenyl)ethenyl]-5-[[(E)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]amino]benzenesulfonic acid?

The canonical SMILES for 2-[2-(4-chloro-2-sulfophenyl)ethenyl]-5-[[(E)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]amino]benzenesulfonic acid is COC(=O)/C=C(/Nc1ccc(C=Cc2ccc(Cl)cc2S(=O)(=O)O)c(S(=O)(=O)O)c1)C(=O)OC.

What is the InChIKey of 2-[2-(4-chloro-2-sulfophenyl)ethenyl]-5-[[(E)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]amino]benzenesulfonic acid?

The InChIKey is VSJOJTJIUATKJG-KCRHZTLNSA-N. The full InChI is InChI=1S/C20H18ClNO10S2/c1-31-19(23)11-16(20(24)32-2)22-15-8-6-13(18(10-15)34(28,29)30)4-3-12-5-7-14(21)9-17(12)33(25,26)27/h3-11,22H,1-2H3,(H,25,26,27)(H,28,29,30)/b4-3?,16-11+.

What are the key properties of 2-[2-(4-chloro-2-sulfophenyl)ethenyl]-5-[[(E)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]amino]benzenesulfonic acid?

2-[2-(4-chloro-2-sulfophenyl)ethenyl]-5-[[(E)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]amino]benzenesulfonic acid has a molecular weight of 531.95 g/mol, XLogP of 2.65, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(4-chloro-2-sulfophenyl)ethenyl]-5-[[(E)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]amino]benzenesulfonic acid is sourced from PubChem (CID 168568121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).