ethyl 2,2-difluoro-2-[fluoro(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl)amino]acetate

C12H5F20NO4S — CID 174948160

About ethyl 2,2-difluoro-2-[fluoro(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl)amino]acetate

ethyl 2,2-difluoro-2-[fluoro(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl)amino]acetate (PubChem CID 174948160) has the molecular formula C12H5F20NO4S and a molecular weight of 639.20 g/mol. Its IUPAC name is ethyl 2,2-difluoro-2-[fluoro(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl)amino]acetate.

Molecular Properties

• Compound Name: ethyl 2,2-difluoro-2-[fluoro(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl)amino]acetate
• PubChem CID: 174948160
• Molecular Formula: C12H5F20NO4S
• Molecular Weight: 639.20 g/mol
• Exact Mass: 638.96
• IUPAC Name: ethyl 2,2-difluoro-2-[fluoro(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl)amino]acetate
• SMILES: CCOC(=O)C(F)(F)N(F)S(=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/C12H5F20NO4S/c1-2-37-3(34)4(13,14)33(32)38(35,36)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/h2H2,1H3
• InChIKey: KOPOMNQKZWKANF-UHFFFAOYSA-N
• XLogP: 5.63
• TPSA: 63.68 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	639.20
LogP ≤ 5	5.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'N-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-[fluoro(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl)amino]acetate?

The IUPAC name of ethyl 2,2-difluoro-2-[fluoro(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl)amino]acetate (CID 174948160) is ethyl 2,2-difluoro-2-[fluoro(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl)amino]acetate.

What is the SMILES notation for ethyl 2,2-difluoro-2-[fluoro(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl)amino]acetate?

The canonical SMILES for ethyl 2,2-difluoro-2-[fluoro(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl)amino]acetate is CCOC(=O)C(F)(F)N(F)S(=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-[fluoro(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl)amino]acetate?

The InChIKey is KOPOMNQKZWKANF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H5F20NO4S/c1-2-37-3(34)4(13,14)33(32)38(35,36)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/h2H2,1H3.

What are the key properties of ethyl 2,2-difluoro-2-[fluoro(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl)amino]acetate?

ethyl 2,2-difluoro-2-[fluoro(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl)amino]acetate has a molecular weight of 639.20 g/mol, XLogP of 5.63, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2,2-difluoro-2-[fluoro(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl)amino]acetate is sourced from PubChem (CID 174948160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).