ethyl 2,2-difluoro-2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonylamino)acetate

C12H6F19NO4S — CID 141495128

About ethyl 2,2-difluoro-2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonylamino)acetate

ethyl 2,2-difluoro-2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonylamino)acetate (PubChem CID 141495128) has the molecular formula C12H6F19NO4S and a molecular weight of 621.21 g/mol. Its IUPAC name is ethyl 2,2-difluoro-2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonylamino)acetate.

Molecular Properties

• Compound Name: ethyl 2,2-difluoro-2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonylamino)acetate
• PubChem CID: 141495128
• Molecular Formula: C12H6F19NO4S
• Molecular Weight: 621.21 g/mol
• Exact Mass: 620.97
• IUPAC Name: ethyl 2,2-difluoro-2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonylamino)acetate
• SMILES: CCOC(=O)C(F)(F)NS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
• InChI: InChI=1S/C12H6F19NO4S/c1-2-36-3(33)4(13,14)32-37(34,35)12(30,31)10(25,26)8(21,22)6(17,18)5(15,16)7(19,20)9(23,24)11(27,28)29/h32H,2H2,1H3
• InChIKey: KCXYNXNEYSRJGZ-UHFFFAOYSA-N
• XLogP: 5.03
• TPSA: 72.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	621.21
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 2,2-difluoro-2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonylamino)acetate?

The IUPAC name of ethyl 2,2-difluoro-2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonylamino)acetate (CID 141495128) is ethyl 2,2-difluoro-2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonylamino)acetate.

What is the SMILES notation for ethyl 2,2-difluoro-2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonylamino)acetate?

The canonical SMILES for ethyl 2,2-difluoro-2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonylamino)acetate is CCOC(=O)C(F)(F)NS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.

What is the InChIKey of ethyl 2,2-difluoro-2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonylamino)acetate?

The InChIKey is KCXYNXNEYSRJGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6F19NO4S/c1-2-36-3(33)4(13,14)32-37(34,35)12(30,31)10(25,26)8(21,22)6(17,18)5(15,16)7(19,20)9(23,24)11(27,28)29/h32H,2H2,1H3.

What are the key properties of ethyl 2,2-difluoro-2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonylamino)acetate?

ethyl 2,2-difluoro-2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonylamino)acetate has a molecular weight of 621.21 g/mol, XLogP of 5.03, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2,2-difluoro-2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonylamino)acetate is sourced from PubChem (CID 141495128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).