(4-chloro-1,1,2,2,3,3-hexafluorobutyl) 6-chloro-2,2,3,3,4,4,5,5,6,6-decafluorohexaneperoxoate

C10H2Cl2F16O3 — CID 87704915

About (4-chloro-1,1,2,2,3,3-hexafluorobutyl) 6-chloro-2,2,3,3,4,4,5,5,6,6-decafluorohexaneperoxoate

(4-chloro-1,1,2,2,3,3-hexafluorobutyl) 6-chloro-2,2,3,3,4,4,5,5,6,6-decafluorohexaneperoxoate (PubChem CID 87704915) has the molecular formula C10H2Cl2F16O3 and a molecular weight of 545.00 g/mol. Its IUPAC name is (4-chloro-1,1,2,2,3,3-hexafluorobutyl) 6-chloro-2,2,3,3,4,4,5,5,6,6-decafluorohexaneperoxoate.

Molecular Properties

• Compound Name: (4-chloro-1,1,2,2,3,3-hexafluorobutyl) 6-chloro-2,2,3,3,4,4,5,5,6,6-decafluorohexaneperoxoate
• PubChem CID: 87704915
• Molecular Formula: C10H2Cl2F16O3
• Molecular Weight: 545.00 g/mol
• Exact Mass: 543.91
• IUPAC Name: (4-chloro-1,1,2,2,3,3-hexafluorobutyl) 6-chloro-2,2,3,3,4,4,5,5,6,6-decafluorohexaneperoxoate
• SMILES: O=C(OOC(F)(F)C(F)(F)C(F)(F)CCl)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl
• InChI: InChI=1S/C10H2Cl2F16O3/c11-1-3(13,14)5(17,18)10(27,28)31-30-2(29)4(15,16)6(19,20)7(21,22)8(23,24)9(12,25)26/h1H2
• InChIKey: FXTKAYHVAHMRKD-UHFFFAOYSA-N
• XLogP: 5.94
• TPSA: 35.53 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.00
LogP ≤ 5	5.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4-chloro-1,1,2,2,3,3-hexafluorobutyl) 6-chloro-2,2,3,3,4,4,5,5,6,6-decafluorohexaneperoxoate?

The IUPAC name of (4-chloro-1,1,2,2,3,3-hexafluorobutyl) 6-chloro-2,2,3,3,4,4,5,5,6,6-decafluorohexaneperoxoate (CID 87704915) is (4-chloro-1,1,2,2,3,3-hexafluorobutyl) 6-chloro-2,2,3,3,4,4,5,5,6,6-decafluorohexaneperoxoate.

What is the SMILES notation for (4-chloro-1,1,2,2,3,3-hexafluorobutyl) 6-chloro-2,2,3,3,4,4,5,5,6,6-decafluorohexaneperoxoate?

The canonical SMILES for (4-chloro-1,1,2,2,3,3-hexafluorobutyl) 6-chloro-2,2,3,3,4,4,5,5,6,6-decafluorohexaneperoxoate is O=C(OOC(F)(F)C(F)(F)C(F)(F)CCl)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl.

What is the InChIKey of (4-chloro-1,1,2,2,3,3-hexafluorobutyl) 6-chloro-2,2,3,3,4,4,5,5,6,6-decafluorohexaneperoxoate?

The InChIKey is FXTKAYHVAHMRKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H2Cl2F16O3/c11-1-3(13,14)5(17,18)10(27,28)31-30-2(29)4(15,16)6(19,20)7(21,22)8(23,24)9(12,25)26/h1H2.

What are the key properties of (4-chloro-1,1,2,2,3,3-hexafluorobutyl) 6-chloro-2,2,3,3,4,4,5,5,6,6-decafluorohexaneperoxoate?

(4-chloro-1,1,2,2,3,3-hexafluorobutyl) 6-chloro-2,2,3,3,4,4,5,5,6,6-decafluorohexaneperoxoate has a molecular weight of 545.00 g/mol, XLogP of 5.94, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (4-chloro-1,1,2,2,3,3-hexafluorobutyl) 6-chloro-2,2,3,3,4,4,5,5,6,6-decafluorohexaneperoxoate is sourced from PubChem (CID 87704915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).