1,1,1-trifluoro-3-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenyl]sulfinylpropan-2-one

C₂₁H₂₉F₃O₂S — CID 10621148

About 1,1,1-trifluoro-3-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenyl]sulfinylpropan-2-one

1,1,1-trifluoro-3-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenyl]sulfinylpropan-2-one (PubChem CID 10621148) has the molecular formula C₂₁H₂₉F₃O₂S and a molecular weight of 402.52 g/mol. Its IUPAC name is 1,1,1-trifluoro-3-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenyl]sulfinylpropan-2-one.

Molecular Properties

• Compound Name: 1,1,1-trifluoro-3-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenyl]sulfinylpropan-2-one
• PubChem CID: 10621148
• Molecular Formula: C₂₁H₂₉F₃O₂S
• Molecular Weight: 402.52 g/mol
• Exact Mass: 402.18
• IUPAC Name: 1,1,1-trifluoro-3-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenyl]sulfinylpropan-2-one
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCS(=O)CC(=O)C(F)(F)F
• InChI: InChI=1S/C21H29F3O2S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-27(26)19-20(25)21(22,23)24/h3-4,6-7,9-10,12-13,15-16H,2,5,8,11,14,17-19H2,1H3/b4-3-,7-6-,10-9-,13-12-,16-15-
• InChIKey: IAOBYUFLYCEGND-JLNKQSITSA-N
• XLogP: 6.01
• TPSA: 34.14 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 14
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	402.52
LogP ≤ 5	6.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-3-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenyl]sulfinylpropan-2-one?

The IUPAC name of 1,1,1-trifluoro-3-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenyl]sulfinylpropan-2-one (CID 10621148) is 1,1,1-trifluoro-3-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenyl]sulfinylpropan-2-one.

What is the SMILES notation for 1,1,1-trifluoro-3-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenyl]sulfinylpropan-2-one?

The canonical SMILES for 1,1,1-trifluoro-3-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenyl]sulfinylpropan-2-one is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCS(=O)CC(=O)C(F)(F)F.

What is the InChIKey of 1,1,1-trifluoro-3-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenyl]sulfinylpropan-2-one?

The InChIKey is IAOBYUFLYCEGND-JLNKQSITSA-N. The full InChI is InChI=1S/C21H29F3O2S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-27(26)19-20(25)21(22,23)24/h3-4,6-7,9-10,12-13,15-16H,2,5,8,11,14,17-19H2,1H3/b4-3-,7-6-,10-9-,13-12-,16-15-.

What are the key properties of 1,1,1-trifluoro-3-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenyl]sulfinylpropan-2-one?

1,1,1-trifluoro-3-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenyl]sulfinylpropan-2-one has a molecular weight of 402.52 g/mol, XLogP of 6.01, 14 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1,1,1-trifluoro-3-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenyl]sulfinylpropan-2-one is sourced from PubChem (CID 10621148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 10621148 — identifiers, structure, computed properties (public domain)

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