propane-1,3-diol;bis(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentane-1-sulfonic acid)

C13H10F22O8S2 — CID 87128295

About propane-1,3-diol;bis(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentane-1-sulfonic acid)

propane-1,3-diol;bis(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentane-1-sulfonic acid) (PubChem CID 87128295) has the molecular formula C13H10F22O8S2 and a molecular weight of 776.30 g/mol. Its IUPAC name is propane-1,3-diol;bis(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentane-1-sulfonic acid).

Molecular Properties

• Compound Name: propane-1,3-diol;bis(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentane-1-sulfonic acid)
• PubChem CID: 87128295
• Molecular Formula: C13H10F22O8S2
• Molecular Weight: 776.30 g/mol
• Exact Mass: 775.95
• IUPAC Name: propane-1,3-diol;bis(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentane-1-sulfonic acid)
• SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.OCCCO
• InChI: InChI=1S/2C5HF11O3S.C3H8O2/c2*6-1(7,2(8,9)4(12,13)14)3(10,11)5(15,16)20(17,18)19;4-2-1-3-5/h2*(H,17,18,19);4-5H,1-3H2
• InChIKey: PESMNZUEHPKBIE-UHFFFAOYSA-N
• XLogP: 5.23
• TPSA: 149.20 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	776.30
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of propane-1,3-diol;bis(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentane-1-sulfonic acid)?

The IUPAC name of propane-1,3-diol;bis(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentane-1-sulfonic acid) (CID 87128295) is propane-1,3-diol;bis(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentane-1-sulfonic acid).

What is the SMILES notation for propane-1,3-diol;bis(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentane-1-sulfonic acid)?

The canonical SMILES for propane-1,3-diol;bis(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentane-1-sulfonic acid) is O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.OCCCO.

What is the InChIKey of propane-1,3-diol;bis(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentane-1-sulfonic acid)?

The InChIKey is PESMNZUEHPKBIE-UHFFFAOYSA-N. The full InChI is InChI=1S/2C5HF11O3S.C3H8O2/c2*6-1(7,2(8,9)4(12,13)14)3(10,11)5(15,16)20(17,18)19;4-2-1-3-5/h2*(H,17,18,19);4-5H,1-3H2.

What are the key properties of propane-1,3-diol;bis(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentane-1-sulfonic acid)?

propane-1,3-diol;bis(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentane-1-sulfonic acid) has a molecular weight of 776.30 g/mol, XLogP of 5.23, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for propane-1,3-diol;bis(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentane-1-sulfonic acid) is sourced from PubChem (CID 87128295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).