1,1,2,2,3,3,3-heptafluoropropyl 3,3,3-trifluoro-2-fluorosulfonyl-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propanoate

C9F18O5S — CID 134925931

About 1,1,2,2,3,3,3-heptafluoropropyl 3,3,3-trifluoro-2-fluorosulfonyl-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propanoate

1,1,2,2,3,3,3-heptafluoropropyl 3,3,3-trifluoro-2-fluorosulfonyl-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propanoate (PubChem CID 134925931) has the molecular formula C9F18O5S and a molecular weight of 562.12 g/mol. Its IUPAC name is 1,1,2,2,3,3,3-heptafluoropropyl 3,3,3-trifluoro-2-fluorosulfonyl-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propanoate.

Molecular Properties

• Compound Name: 1,1,2,2,3,3,3-heptafluoropropyl 3,3,3-trifluoro-2-fluorosulfonyl-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propanoate
• PubChem CID: 134925931
• Molecular Formula: C9F18O5S
• Molecular Weight: 562.12 g/mol
• Exact Mass: 561.92
• IUPAC Name: 1,1,2,2,3,3,3-heptafluoropropyl 3,3,3-trifluoro-2-fluorosulfonyl-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propanoate
• SMILES: O=C(OC(F)(F)C(F)(F)C(F)(F)F)C(OC(F)(F)C(F)(F)C(F)(F)F)(C(F)(F)F)S(=O)(=O)F
• InChI: InChI=1S/C9F18O5S/c10-3(11,6(17,18)19)8(23,24)31-1(28)2(5(14,15)16,33(27,29)30)32-9(25,26)4(12,13)7(20,21)22
• InChIKey: JWMGXXHCPXAMBV-UHFFFAOYSA-N
• XLogP: 4.68
• TPSA: 69.67 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	562.12
LogP ≤ 5	4.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1,1,2,2,3,3,3-heptafluoropropyl 3,3,3-trifluoro-2-fluorosulfonyl-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propanoate?

The IUPAC name of 1,1,2,2,3,3,3-heptafluoropropyl 3,3,3-trifluoro-2-fluorosulfonyl-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propanoate (CID 134925931) is 1,1,2,2,3,3,3-heptafluoropropyl 3,3,3-trifluoro-2-fluorosulfonyl-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propanoate.

What is the SMILES notation for 1,1,2,2,3,3,3-heptafluoropropyl 3,3,3-trifluoro-2-fluorosulfonyl-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propanoate?

The canonical SMILES for 1,1,2,2,3,3,3-heptafluoropropyl 3,3,3-trifluoro-2-fluorosulfonyl-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propanoate is O=C(OC(F)(F)C(F)(F)C(F)(F)F)C(OC(F)(F)C(F)(F)C(F)(F)F)(C(F)(F)F)S(=O)(=O)F.

What is the InChIKey of 1,1,2,2,3,3,3-heptafluoropropyl 3,3,3-trifluoro-2-fluorosulfonyl-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propanoate?

The InChIKey is JWMGXXHCPXAMBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9F18O5S/c10-3(11,6(17,18)19)8(23,24)31-1(28)2(5(14,15)16,33(27,29)30)32-9(25,26)4(12,13)7(20,21)22.

What are the key properties of 1,1,2,2,3,3,3-heptafluoropropyl 3,3,3-trifluoro-2-fluorosulfonyl-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propanoate?

1,1,2,2,3,3,3-heptafluoropropyl 3,3,3-trifluoro-2-fluorosulfonyl-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propanoate has a molecular weight of 562.12 g/mol, XLogP of 4.68, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1,1,2,2,3,3,3-heptafluoropropyl 3,3,3-trifluoro-2-fluorosulfonyl-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propanoate is sourced from PubChem (CID 134925931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).