Sodium 1,3-dibromopropane-1-sulfonate

C₃H₅Br₂NaO₃S — CID 174461502

About Sodium 1,3-dibromopropane-1-sulfonate

Sodium 1,3-dibromopropane-1-sulfonate (PubChem CID 174461502) has the molecular formula C₃H₅Br₂NaO₃S and a molecular weight of 303.94 g/mol. Its IUPAC name is sodium 1,3-dibromopropane-1-sulfonate.

Molecular Properties

• Compound Name: Sodium 1,3-dibromopropane-1-sulfonate
• PubChem CID: 174461502
• Molecular Formula: C₃H₅Br₂NaO₃S
• Molecular Weight: 303.94 g/mol
• Exact Mass: 301.82
• IUPAC Name: sodium 1,3-dibromopropane-1-sulfonate
• SMILES: O=S(=O)([O-])C(Br)CCBr.[Na+]
• InChI: InChI=1S/C3H6Br2O3S.Na/c4-2-1-3(5)9(6,7)8;/h3H,1-2H2,(H,6,7,8);/q;+1/p-1
• InChIKey: REXDPINRUPHYKZ-UHFFFAOYSA-M
• XLogP: -1.96
• TPSA: 57.20 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 10
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	303.94
LogP ≤ 5	-1.96
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of Sodium 1,3-dibromopropane-1-sulfonate?

The IUPAC name of Sodium 1,3-dibromopropane-1-sulfonate (CID 174461502) is sodium 1,3-dibromopropane-1-sulfonate.

What is the SMILES notation for Sodium 1,3-dibromopropane-1-sulfonate?

The canonical SMILES for Sodium 1,3-dibromopropane-1-sulfonate is O=S(=O)([O-])C(Br)CCBr.[Na+].

What is the InChIKey of Sodium 1,3-dibromopropane-1-sulfonate?

The InChIKey is REXDPINRUPHYKZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C3H6Br2O3S.Na/c4-2-1-3(5)9(6,7)8;/h3H,1-2H2,(H,6,7,8);/q;+1/p-1.

What are the key properties of Sodium 1,3-dibromopropane-1-sulfonate?

Sodium 1,3-dibromopropane-1-sulfonate has a molecular weight of 303.94 g/mol, XLogP of -1.96, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for Sodium 1,3-dibromopropane-1-sulfonate is sourced from PubChem (CID 174461502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 174461502 — identifiers, structure, computed properties (public domain)

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