3-(3-bromopropyl)-5-[[3-(3-bromopropyl)-5-carboxy-4-nitrophenyl]disulfanyl]-2-nitrobenzoic acid

C₂₀H₁₈Br₂N₂O₈S₂ — CID 154072308

About 3-(3-bromopropyl)-5-[[3-(3-bromopropyl)-5-carboxy-4-nitrophenyl]disulfanyl]-2-nitrobenzoic acid

3-(3-bromopropyl)-5-[[3-(3-bromopropyl)-5-carboxy-4-nitrophenyl]disulfanyl]-2-nitrobenzoic acid (PubChem CID 154072308) has the molecular formula C₂₀H₁₈Br₂N₂O₈S₂ and a molecular weight of 638.31 g/mol. Its IUPAC name is 3-(3-bromopropyl)-5-[[3-(3-bromopropyl)-5-carboxy-4-nitrophenyl]disulfanyl]-2-nitrobenzoic acid.

Molecular Properties

• Compound Name: 3-(3-bromopropyl)-5-[[3-(3-bromopropyl)-5-carboxy-4-nitrophenyl]disulfanyl]-2-nitrobenzoic acid
• PubChem CID: 154072308
• Molecular Formula: C₂₀H₁₈Br₂N₂O₈S₂
• Molecular Weight: 638.31 g/mol
• Exact Mass: 635.89
• IUPAC Name: 3-(3-bromopropyl)-5-[[3-(3-bromopropyl)-5-carboxy-4-nitrophenyl]disulfanyl]-2-nitrobenzoic acid
• SMILES: O=C(O)c1cc(SSc2cc(CCCBr)c([N+](=O)[O-])c(C(=O)O)c2)cc(CCCBr)c1[N+](=O)[O-]
• InChI: InChI=1S/C20H18Br2N2O8S2/c21-5-1-3-11-7-13(9-15(19(25)26)17(11)23(29)30)33-34-14-8-12(4-2-6-22)18(24(31)32)16(10-14)20(27)28/h7-10H,1-6H2,(H,25,26)(H,27,28)
• InChIKey: LZNRRNWZMNDKJJ-UHFFFAOYSA-N
• XLogP: 6.35
• TPSA: 160.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	638.31
LogP ≤ 5	6.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(3-bromopropyl)-5-[[3-(3-bromopropyl)-5-carboxy-4-nitrophenyl]disulfanyl]-2-nitrobenzoic acid?

The IUPAC name of 3-(3-bromopropyl)-5-[[3-(3-bromopropyl)-5-carboxy-4-nitrophenyl]disulfanyl]-2-nitrobenzoic acid (CID 154072308) is 3-(3-bromopropyl)-5-[[3-(3-bromopropyl)-5-carboxy-4-nitrophenyl]disulfanyl]-2-nitrobenzoic acid.

What is the SMILES notation for 3-(3-bromopropyl)-5-[[3-(3-bromopropyl)-5-carboxy-4-nitrophenyl]disulfanyl]-2-nitrobenzoic acid?

The canonical SMILES for 3-(3-bromopropyl)-5-[[3-(3-bromopropyl)-5-carboxy-4-nitrophenyl]disulfanyl]-2-nitrobenzoic acid is O=C(O)c1cc(SSc2cc(CCCBr)c([N+](=O)[O-])c(C(=O)O)c2)cc(CCCBr)c1[N+](=O)[O-].

What is the InChIKey of 3-(3-bromopropyl)-5-[[3-(3-bromopropyl)-5-carboxy-4-nitrophenyl]disulfanyl]-2-nitrobenzoic acid?

The InChIKey is LZNRRNWZMNDKJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18Br2N2O8S2/c21-5-1-3-11-7-13(9-15(19(25)26)17(11)23(29)30)33-34-14-8-12(4-2-6-22)18(24(31)32)16(10-14)20(27)28/h7-10H,1-6H2,(H,25,26)(H,27,28).

What are the key properties of 3-(3-bromopropyl)-5-[[3-(3-bromopropyl)-5-carboxy-4-nitrophenyl]disulfanyl]-2-nitrobenzoic acid?

3-(3-bromopropyl)-5-[[3-(3-bromopropyl)-5-carboxy-4-nitrophenyl]disulfanyl]-2-nitrobenzoic acid has a molecular weight of 638.31 g/mol, XLogP of 6.35, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3-bromopropyl)-5-[[3-(3-bromopropyl)-5-carboxy-4-nitrophenyl]disulfanyl]-2-nitrobenzoic acid is sourced from PubChem (CID 154072308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 154072308 — identifiers, structure, computed properties (public domain)

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