(2S,3R,4S,5R)-3,4,5-trichlorohexane-1,2-diol

C₁₂H₂₂Cl₆O₄ — CID 139115848

About (2S,3R,4S,5R)-3,4,5-trichlorohexane-1,2-diol

(2S,3R,4S,5R)-3,4,5-trichlorohexane-1,2-diol (PubChem CID 139115848) has the molecular formula C₁₂H₂₂Cl₆O₄ and a molecular weight of 443.02 g/mol. Its IUPAC name is (2S,3R,4S,5R)-3,4,5-trichlorohexane-1,2-diol.

Molecular Properties

• Compound Name: (2S,3R,4S,5R)-3,4,5-trichlorohexane-1,2-diol
• PubChem CID: 139115848
• Molecular Formula: C₁₂H₂₂Cl₆O₄
• Molecular Weight: 443.02 g/mol
• Exact Mass: 439.96
• IUPAC Name: (2S,3R,4S,5R)-3,4,5-trichlorohexane-1,2-diol
• SMILES: C[C@@H](Cl)[C@H](Cl)[C@H](Cl)[C@@H](O)CO.C[C@@H](Cl)[C@H](Cl)[C@H](Cl)[C@@H](O)CO
• InChI: InChI=1S/2C6H11Cl3O2/c2*1-3(7)5(8)6(9)4(11)2-10/h2*3-6,10-11H,2H2,1H3/t2*3-,4+,5+,6-/m11/s1
• InChIKey: PODLQDLZGZHXFL-PIIYHDNRSA-N
• XLogP: 2.36
• TPSA: 80.92 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 22
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	443.02
LogP ≤ 5	2.36
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,5R)-3,4,5-trichlorohexane-1,2-diol?

The IUPAC name of (2S,3R,4S,5R)-3,4,5-trichlorohexane-1,2-diol (CID 139115848) is (2S,3R,4S,5R)-3,4,5-trichlorohexane-1,2-diol.

What is the SMILES notation for (2S,3R,4S,5R)-3,4,5-trichlorohexane-1,2-diol?

The canonical SMILES for (2S,3R,4S,5R)-3,4,5-trichlorohexane-1,2-diol is C[C@@H](Cl)[C@H](Cl)[C@H](Cl)[C@@H](O)CO.C[C@@H](Cl)[C@H](Cl)[C@H](Cl)[C@@H](O)CO.

What is the InChIKey of (2S,3R,4S,5R)-3,4,5-trichlorohexane-1,2-diol?

The InChIKey is PODLQDLZGZHXFL-PIIYHDNRSA-N. The full InChI is InChI=1S/2C6H11Cl3O2/c2*1-3(7)5(8)6(9)4(11)2-10/h2*3-6,10-11H,2H2,1H3/t2*3-,4+,5+,6-/m11/s1.

What are the key properties of (2S,3R,4S,5R)-3,4,5-trichlorohexane-1,2-diol?

(2S,3R,4S,5R)-3,4,5-trichlorohexane-1,2-diol has a molecular weight of 443.02 g/mol, XLogP of 2.36, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R,4S,5R)-3,4,5-trichlorohexane-1,2-diol is sourced from PubChem (CID 139115848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 139115848 — identifiers, structure, computed properties (public domain)

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