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

C13H2F26N2O4S — CID 139981533

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

2,2-difluoro-2-[1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl-(1,1,2,2,3,3,3-heptafluoropropylsulfonylamino)amino]acetic acid (PubChem CID 139981533) has the molecular formula C13H2F26N2O4S and a molecular weight of 776.18 g/mol. Its IUPAC name is 2,2-difluoro-2-[1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl-(1,1,2,2,3,3,3-heptafluoropropylsulfonylamino)amino]acetic acid.

Molecular Properties

• Compound Name: 2,2-difluoro-2-[1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl-(1,1,2,2,3,3,3-heptafluoropropylsulfonylamino)amino]acetic acid
• PubChem CID: 139981533
• Molecular Formula: C13H2F26N2O4S
• Molecular Weight: 776.18 g/mol
• Exact Mass: 775.93
• IUPAC Name: 2,2-difluoro-2-[1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl-(1,1,2,2,3,3,3-heptafluoropropylsulfonylamino)amino]acetic acid
• SMILES: O=C(O)C(F)(F)N(NS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)F)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/C13H2F26N2O4S/c14-2(15,1(42)43)41(40-46(44,45)13(38,39)9(28,29)11(33,34)35)12(36,37)8(26,27)6(22,23)4(18,19)3(16,17)5(20,21)7(24,25)10(30,31)32/h40H,(H,42,43)
• InChIKey: BMWKWBREBMWFST-UHFFFAOYSA-N
• XLogP: 6.56
• TPSA: 86.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 13
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	776.18
LogP ≤ 5	6.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-2-[1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl-(1,1,2,2,3,3,3-heptafluoropropylsulfonylamino)amino]acetic acid?

The IUPAC name of 2,2-difluoro-2-[1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl-(1,1,2,2,3,3,3-heptafluoropropylsulfonylamino)amino]acetic acid (CID 139981533) is 2,2-difluoro-2-[1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl-(1,1,2,2,3,3,3-heptafluoropropylsulfonylamino)amino]acetic acid.

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

The canonical SMILES for 2,2-difluoro-2-[1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl-(1,1,2,2,3,3,3-heptafluoropropylsulfonylamino)amino]acetic acid is O=C(O)C(F)(F)N(NS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)F)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 2,2-difluoro-2-[1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl-(1,1,2,2,3,3,3-heptafluoropropylsulfonylamino)amino]acetic acid?

The InChIKey is BMWKWBREBMWFST-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H2F26N2O4S/c14-2(15,1(42)43)41(40-46(44,45)13(38,39)9(28,29)11(33,34)35)12(36,37)8(26,27)6(22,23)4(18,19)3(16,17)5(20,21)7(24,25)10(30,31)32/h40H,(H,42,43).

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

2,2-difluoro-2-[1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl-(1,1,2,2,3,3,3-heptafluoropropylsulfonylamino)amino]acetic acid has a molecular weight of 776.18 g/mol, XLogP of 6.56, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2-difluoro-2-[1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl-(1,1,2,2,3,3,3-heptafluoropropylsulfonylamino)amino]acetic acid is sourced from PubChem (CID 139981533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).