2-[(E)-2-(4-nitro-2-sulfophenyl)ethenyl]-5-[4-[[4-(oxadiaziridin-2-yloxysulfonyl)phenyl]diazenyl]phenyl]benzenesulfonic acid

C26H19N5O12S3 — CID 102269311

About 2-[(E)-2-(4-nitro-2-sulfophenyl)ethenyl]-5-[4-[[4-(oxadiaziridin-2-yloxysulfonyl)phenyl]diazenyl]phenyl]benzenesulfonic acid

2-[(E)-2-(4-nitro-2-sulfophenyl)ethenyl]-5-[4-[[4-(oxadiaziridin-2-yloxysulfonyl)phenyl]diazenyl]phenyl]benzenesulfonic acid (PubChem CID 102269311) has the molecular formula C26H19N5O12S3 and a molecular weight of 689.66 g/mol. Its IUPAC name is 2-[(E)-2-(4-nitro-2-sulfophenyl)ethenyl]-5-[4-[[4-(oxadiaziridin-2-yloxysulfonyl)phenyl]diazenyl]phenyl]benzenesulfonic acid.

Molecular Properties

• Compound Name: 2-[(E)-2-(4-nitro-2-sulfophenyl)ethenyl]-5-[4-[[4-(oxadiaziridin-2-yloxysulfonyl)phenyl]diazenyl]phenyl]benzenesulfonic acid
• PubChem CID: 102269311
• Molecular Formula: C26H19N5O12S3
• Molecular Weight: 689.66 g/mol
• Exact Mass: 689.02
• IUPAC Name: 2-[(E)-2-(4-nitro-2-sulfophenyl)ethenyl]-5-[4-[[4-(oxadiaziridin-2-yloxysulfonyl)phenyl]diazenyl]phenyl]benzenesulfonic acid
• SMILES: O=[N+]([O-])c1ccc(/C=C/c2ccc(-c3ccc(/N=N/c4ccc(S(=O)(=O)On5[nH]o5)cc4)cc3)cc2S(=O)(=O)O)c(S(=O)(=O)O)c1
• InChI: InChI=1S/C26H19N5O12S3/c32-30(33)23-12-7-19(26(16-23)45(37,38)39)2-1-18-3-4-20(15-25(18)44(34,35)36)17-5-8-21(9-6-17)27-28-22-10-13-24(14-11-22)46(40,41)43-31-29-42-31/h1-16,29H,(H,34,35,36)(H,37,38,39)/b2-1+,28-27+
• InChIKey: RETLGKUVQNOGOO-GNTFNLSCSA-N
• XLogP: 4.88
• TPSA: 253.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	689.66
LogP ≤ 5	4.88
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-(4-nitro-2-sulfophenyl)ethenyl]-5-[4-[[4-(oxadiaziridin-2-yloxysulfonyl)phenyl]diazenyl]phenyl]benzenesulfonic acid?

The IUPAC name of 2-[(E)-2-(4-nitro-2-sulfophenyl)ethenyl]-5-[4-[[4-(oxadiaziridin-2-yloxysulfonyl)phenyl]diazenyl]phenyl]benzenesulfonic acid (CID 102269311) is 2-[(E)-2-(4-nitro-2-sulfophenyl)ethenyl]-5-[4-[[4-(oxadiaziridin-2-yloxysulfonyl)phenyl]diazenyl]phenyl]benzenesulfonic acid.

What is the SMILES notation for 2-[(E)-2-(4-nitro-2-sulfophenyl)ethenyl]-5-[4-[[4-(oxadiaziridin-2-yloxysulfonyl)phenyl]diazenyl]phenyl]benzenesulfonic acid?

The canonical SMILES for 2-[(E)-2-(4-nitro-2-sulfophenyl)ethenyl]-5-[4-[[4-(oxadiaziridin-2-yloxysulfonyl)phenyl]diazenyl]phenyl]benzenesulfonic acid is O=[N+]([O-])c1ccc(/C=C/c2ccc(-c3ccc(/N=N/c4ccc(S(=O)(=O)On5[nH]o5)cc4)cc3)cc2S(=O)(=O)O)c(S(=O)(=O)O)c1.

What is the InChIKey of 2-[(E)-2-(4-nitro-2-sulfophenyl)ethenyl]-5-[4-[[4-(oxadiaziridin-2-yloxysulfonyl)phenyl]diazenyl]phenyl]benzenesulfonic acid?

The InChIKey is RETLGKUVQNOGOO-GNTFNLSCSA-N. The full InChI is InChI=1S/C26H19N5O12S3/c32-30(33)23-12-7-19(26(16-23)45(37,38)39)2-1-18-3-4-20(15-25(18)44(34,35)36)17-5-8-21(9-6-17)27-28-22-10-13-24(14-11-22)46(40,41)43-31-29-42-31/h1-16,29H,(H,34,35,36)(H,37,38,39)/b2-1+,28-27+.

What are the key properties of 2-[(E)-2-(4-nitro-2-sulfophenyl)ethenyl]-5-[4-[[4-(oxadiaziridin-2-yloxysulfonyl)phenyl]diazenyl]phenyl]benzenesulfonic acid?

2-[(E)-2-(4-nitro-2-sulfophenyl)ethenyl]-5-[4-[[4-(oxadiaziridin-2-yloxysulfonyl)phenyl]diazenyl]phenyl]benzenesulfonic acid has a molecular weight of 689.66 g/mol, XLogP of 4.88, 11 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(E)-2-(4-nitro-2-sulfophenyl)ethenyl]-5-[4-[[4-(oxadiaziridin-2-yloxysulfonyl)phenyl]diazenyl]phenyl]benzenesulfonic acid is sourced from PubChem (CID 102269311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).