1,1,3,3,3-pentafluoro-2-[4-[4-(1,1,1,3,3-pentafluorobutan-2-yloxycarbonyl)phenoxy]benzoyl]oxypropane-1-sulfonic acid

C21H14F10O8S — CID 134379847

About 1,1,3,3,3-pentafluoro-2-[4-[4-(1,1,1,3,3-pentafluorobutan-2-yloxycarbonyl)phenoxy]benzoyl]oxypropane-1-sulfonic acid

1,1,3,3,3-pentafluoro-2-[4-[4-(1,1,1,3,3-pentafluorobutan-2-yloxycarbonyl)phenoxy]benzoyl]oxypropane-1-sulfonic acid (PubChem CID 134379847) has the molecular formula C21H14F10O8S and a molecular weight of 616.38 g/mol. Its IUPAC name is 1,1,3,3,3-pentafluoro-2-[4-[4-(1,1,1,3,3-pentafluorobutan-2-yloxycarbonyl)phenoxy]benzoyl]oxypropane-1-sulfonic acid.

Molecular Properties

• Compound Name: 1,1,3,3,3-pentafluoro-2-[4-[4-(1,1,1,3,3-pentafluorobutan-2-yloxycarbonyl)phenoxy]benzoyl]oxypropane-1-sulfonic acid
• PubChem CID: 134379847
• Molecular Formula: C21H14F10O8S
• Molecular Weight: 616.38 g/mol
• Exact Mass: 616.02
• IUPAC Name: 1,1,3,3,3-pentafluoro-2-[4-[4-(1,1,1,3,3-pentafluorobutan-2-yloxycarbonyl)phenoxy]benzoyl]oxypropane-1-sulfonic acid
• SMILES: CC(F)(F)C(OC(=O)c1ccc(Oc2ccc(C(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)O)cc2)cc1)C(F)(F)F
• InChI: InChI=1S/C21H14F10O8S/c1-18(22,23)16(19(24,25)26)38-14(32)10-2-6-12(7-3-10)37-13-8-4-11(5-9-13)15(33)39-17(20(27,28)29)21(30,31)40(34,35)36/h2-9,16-17H,1H3,(H,34,35,36)
• InChIKey: ZMCPKYXLAWIRNJ-UHFFFAOYSA-N
• XLogP: 5.79
• TPSA: 116.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	616.38
LogP ≤ 5	5.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1,1,3,3,3-pentafluoro-2-[4-[4-(1,1,1,3,3-pentafluorobutan-2-yloxycarbonyl)phenoxy]benzoyl]oxypropane-1-sulfonic acid?

The IUPAC name of 1,1,3,3,3-pentafluoro-2-[4-[4-(1,1,1,3,3-pentafluorobutan-2-yloxycarbonyl)phenoxy]benzoyl]oxypropane-1-sulfonic acid (CID 134379847) is 1,1,3,3,3-pentafluoro-2-[4-[4-(1,1,1,3,3-pentafluorobutan-2-yloxycarbonyl)phenoxy]benzoyl]oxypropane-1-sulfonic acid.

What is the SMILES notation for 1,1,3,3,3-pentafluoro-2-[4-[4-(1,1,1,3,3-pentafluorobutan-2-yloxycarbonyl)phenoxy]benzoyl]oxypropane-1-sulfonic acid?

The canonical SMILES for 1,1,3,3,3-pentafluoro-2-[4-[4-(1,1,1,3,3-pentafluorobutan-2-yloxycarbonyl)phenoxy]benzoyl]oxypropane-1-sulfonic acid is CC(F)(F)C(OC(=O)c1ccc(Oc2ccc(C(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)O)cc2)cc1)C(F)(F)F.

What is the InChIKey of 1,1,3,3,3-pentafluoro-2-[4-[4-(1,1,1,3,3-pentafluorobutan-2-yloxycarbonyl)phenoxy]benzoyl]oxypropane-1-sulfonic acid?

The InChIKey is ZMCPKYXLAWIRNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14F10O8S/c1-18(22,23)16(19(24,25)26)38-14(32)10-2-6-12(7-3-10)37-13-8-4-11(5-9-13)15(33)39-17(20(27,28)29)21(30,31)40(34,35)36/h2-9,16-17H,1H3,(H,34,35,36).

What are the key properties of 1,1,3,3,3-pentafluoro-2-[4-[4-(1,1,1,3,3-pentafluorobutan-2-yloxycarbonyl)phenoxy]benzoyl]oxypropane-1-sulfonic acid?

1,1,3,3,3-pentafluoro-2-[4-[4-(1,1,1,3,3-pentafluorobutan-2-yloxycarbonyl)phenoxy]benzoyl]oxypropane-1-sulfonic acid has a molecular weight of 616.38 g/mol, XLogP of 5.79, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1,1,3,3,3-pentafluoro-2-[4-[4-(1,1,1,3,3-pentafluorobutan-2-yloxycarbonyl)phenoxy]benzoyl]oxypropane-1-sulfonic acid is sourced from PubChem (CID 134379847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).