PJLCAEHOXMPUQM-UHFFFAOYSA-N

C₁₂H₁₄F₄O₈S — CID 118231716

About PJLCAEHOXMPUQM-UHFFFAOYSA-N

PJLCAEHOXMPUQM-UHFFFAOYSA-N (PubChem CID 118231716) has the molecular formula C₁₂H₁₄F₄O₈S and a molecular weight of 394.30 g/mol. Its IUPAC name is 1,1,2,2-tetrafluoro-4-[2-(5-oxooxolan-3-yl)oxycarbonylprop-2-enoxy]butane-1-sulfonic acid.

Molecular Properties

• Compound Name: PJLCAEHOXMPUQM-UHFFFAOYSA-N
• PubChem CID: 118231716
• Molecular Formula: C₁₂H₁₄F₄O₈S
• Molecular Weight: 394.30 g/mol
• Exact Mass: 394.03
• IUPAC Name: 1,1,2,2-tetrafluoro-4-[2-(5-oxooxolan-3-yl)oxycarbonylprop-2-enoxy]butane-1-sulfonic acid
• SMILES: C=C(COCCC(F)(F)C(F)(F)S(=O)(=O)O)C(=O)OC1COC(=O)C1
• InChI: InChI=1S/C12H14F4O8S/c1-7(10(18)24-8-4-9(17)23-6-8)5-22-3-2-11(13,14)12(15,16)25(19,20)21/h8H,1-6H2,(H,19,20,21)
• InChIKey: PJLCAEHOXMPUQM-UHFFFAOYSA-N
• XLogP: 0.92
• TPSA: 116.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	394.30
LogP ≤ 5	0.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of PJLCAEHOXMPUQM-UHFFFAOYSA-N?

The IUPAC name of PJLCAEHOXMPUQM-UHFFFAOYSA-N (CID 118231716) is 1,1,2,2-tetrafluoro-4-[2-(5-oxooxolan-3-yl)oxycarbonylprop-2-enoxy]butane-1-sulfonic acid.

What is the SMILES notation for PJLCAEHOXMPUQM-UHFFFAOYSA-N?

The canonical SMILES for PJLCAEHOXMPUQM-UHFFFAOYSA-N is C=C(COCCC(F)(F)C(F)(F)S(=O)(=O)O)C(=O)OC1COC(=O)C1.

What is the InChIKey of PJLCAEHOXMPUQM-UHFFFAOYSA-N?

The InChIKey is PJLCAEHOXMPUQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F4O8S/c1-7(10(18)24-8-4-9(17)23-6-8)5-22-3-2-11(13,14)12(15,16)25(19,20)21/h8H,1-6H2,(H,19,20,21).

What are the key properties of PJLCAEHOXMPUQM-UHFFFAOYSA-N?

PJLCAEHOXMPUQM-UHFFFAOYSA-N has a molecular weight of 394.30 g/mol, XLogP of 0.92, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for PJLCAEHOXMPUQM-UHFFFAOYSA-N is sourced from PubChem (CID 118231716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 118231716 — identifiers, structure, computed properties (public domain)

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