2-[ethylsulfonyl(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)amino]acetic acid

C12H8F17NO4S — CID 88713561

About 2-[ethylsulfonyl(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)amino]acetic acid

2-[ethylsulfonyl(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)amino]acetic acid (PubChem CID 88713561) has the molecular formula C12H8F17NO4S and a molecular weight of 585.23 g/mol. Its IUPAC name is 2-[ethylsulfonyl(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)amino]acetic acid.

Molecular Properties

• Compound Name: 2-[ethylsulfonyl(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)amino]acetic acid
• PubChem CID: 88713561
• Molecular Formula: C12H8F17NO4S
• Molecular Weight: 585.23 g/mol
• Exact Mass: 584.99
• IUPAC Name: 2-[ethylsulfonyl(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)amino]acetic acid
• SMILES: CCS(=O)(=O)N(CC(=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/C12H8F17NO4S/c1-2-35(33,34)30(3-4(31)32)12(28,29)10(23,24)8(19,20)6(15,16)5(13,14)7(17,18)9(21,22)11(25,26)27/h2-3H2,1H3,(H,31,32)
• InChIKey: ZFLOLXOJZXPIMW-UHFFFAOYSA-N
• XLogP: 4.69
• TPSA: 74.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	585.23
LogP ≤ 5	4.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

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 2-[ethylsulfonyl(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)amino]acetic acid?

The IUPAC name of 2-[ethylsulfonyl(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)amino]acetic acid (CID 88713561) is 2-[ethylsulfonyl(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)amino]acetic acid.

What is the SMILES notation for 2-[ethylsulfonyl(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)amino]acetic acid?

The canonical SMILES for 2-[ethylsulfonyl(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)amino]acetic acid is CCS(=O)(=O)N(CC(=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 2-[ethylsulfonyl(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)amino]acetic acid?

The InChIKey is ZFLOLXOJZXPIMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8F17NO4S/c1-2-35(33,34)30(3-4(31)32)12(28,29)10(23,24)8(19,20)6(15,16)5(13,14)7(17,18)9(21,22)11(25,26)27/h2-3H2,1H3,(H,31,32).

What are the key properties of 2-[ethylsulfonyl(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)amino]acetic acid?

2-[ethylsulfonyl(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)amino]acetic acid has a molecular weight of 585.23 g/mol, XLogP of 4.69, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[ethylsulfonyl(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)amino]acetic acid is sourced from PubChem (CID 88713561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).