2-(2-amino-3,5-dibromobenzoyl)oxyethanesulfonate

C₉H₈Br₂NO₅S- — CID 156666415

About 2-(2-amino-3,5-dibromobenzoyl)oxyethanesulfonate

2-(2-amino-3,5-dibromobenzoyl)oxyethanesulfonate (PubChem CID 156666415) has the molecular formula C₉H₈Br₂NO₅S- and a molecular weight of 402.04 g/mol. Its IUPAC name is 2-(2-amino-3,5-dibromobenzoyl)oxyethanesulfonate.

Molecular Properties

• Compound Name: 2-(2-amino-3,5-dibromobenzoyl)oxyethanesulfonate
• PubChem CID: 156666415
• Molecular Formula: C₉H₈Br₂NO₅S-
• Molecular Weight: 402.04 g/mol
• Exact Mass: 399.85
• IUPAC Name: 2-(2-amino-3,5-dibromobenzoyl)oxyethanesulfonate
• SMILES: Nc1c(Br)cc(Br)cc1C(=O)OCCS(=O)(=O)[O-]
• InChI: InChI=1S/C9H9Br2NO5S/c10-5-3-6(8(12)7(11)4-5)9(13)17-1-2-18(14,15)16/h3-4H,1-2,12H2,(H,14,15,16)/p-1
• InChIKey: GLZMHQVWJKHAJD-UHFFFAOYSA-M
• XLogP: 1.50
• TPSA: 109.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 18
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	402.04
LogP ≤ 5	1.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(2-amino-3,5-dibromobenzoyl)oxyethanesulfonate?

The IUPAC name of 2-(2-amino-3,5-dibromobenzoyl)oxyethanesulfonate (CID 156666415) is 2-(2-amino-3,5-dibromobenzoyl)oxyethanesulfonate.

What is the SMILES notation for 2-(2-amino-3,5-dibromobenzoyl)oxyethanesulfonate?

The canonical SMILES for 2-(2-amino-3,5-dibromobenzoyl)oxyethanesulfonate is Nc1c(Br)cc(Br)cc1C(=O)OCCS(=O)(=O)[O-].

What is the InChIKey of 2-(2-amino-3,5-dibromobenzoyl)oxyethanesulfonate?

The InChIKey is GLZMHQVWJKHAJD-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H9Br2NO5S/c10-5-3-6(8(12)7(11)4-5)9(13)17-1-2-18(14,15)16/h3-4H,1-2,12H2,(H,14,15,16)/p-1.

What are the key properties of 2-(2-amino-3,5-dibromobenzoyl)oxyethanesulfonate?

2-(2-amino-3,5-dibromobenzoyl)oxyethanesulfonate has a molecular weight of 402.04 g/mol, XLogP of 1.50, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2-amino-3,5-dibromobenzoyl)oxyethanesulfonate is sourced from PubChem (CID 156666415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 156666415 — identifiers, structure, computed properties (public domain)

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