2-[1,1,2,2,2-pentafluoroethyl(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentylsulfonyl)amino]acetic acid

C9H3F16NO4S — CID 18362322

IUPAC2-[1,1,2,2,2-pentafluoroethyl(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentylsulfonyl)amino]acetic acid
SMILESO=C(O)CN(C(F)(F)C(F)(F)F)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C9H3F16NO4S/c10-3(11,4(12,13)6(16,17)18)5(14,15)9(24,25)31(29,30)26(1-2(27)28)8(22,23)7(19,20)21/h1H2,(H,27,28)
InChIKeyHKVLPIROOZECSV-UHFFFAOYSA-N
MW525.16 g/mol
LogP3.92
Rot. Bonds8

About 2-[1,1,2,2,2-pentafluoroethyl(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentylsulfonyl)amino]acetic acid

2-[1,1,2,2,2-pentafluoroethyl(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentylsulfonyl)amino]acetic acid (PubChem CID 18362322) has the molecular formula C9H3F16NO4S and a molecular weight of 525.16 g/mol. Its IUPAC name is 2-[1,1,2,2,2-pentafluoroethyl(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentylsulfonyl)amino]acetic acid.

Molecular Properties

Compound Name2-[1,1,2,2,2-pentafluoroethyl(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentylsulfonyl)amino]acetic acid
PubChem CID18362322
Molecular FormulaC9H3F16NO4S
Molecular Weight525.16 g/mol
Exact Mass524.95
IUPAC Name2-[1,1,2,2,2-pentafluoroethyl(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentylsulfonyl)amino]acetic acid
SMILESO=C(O)CN(C(F)(F)C(F)(F)F)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C9H3F16NO4S/c10-3(11,4(12,13)6(16,17)18)5(14,15)9(24,25)31(29,30)26(1-2(27)28)8(22,23)7(19,20)21/h1H2,(H,27,28)
InChIKeyHKVLPIROOZECSV-UHFFFAOYSA-N
XLogP3.92
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.16
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[1,1,2,2,2-pentafluoroethyl(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentylsulfonyl)amino]acetic acid?
The IUPAC name of 2-[1,1,2,2,2-pentafluoroethyl(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentylsulfonyl)amino]acetic acid (CID 18362322) is 2-[1,1,2,2,2-pentafluoroethyl(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentylsulfonyl)amino]acetic acid.
What is the SMILES notation for 2-[1,1,2,2,2-pentafluoroethyl(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentylsulfonyl)amino]acetic acid?
The canonical SMILES for 2-[1,1,2,2,2-pentafluoroethyl(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentylsulfonyl)amino]acetic acid is O=C(O)CN(C(F)(F)C(F)(F)F)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 2-[1,1,2,2,2-pentafluoroethyl(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentylsulfonyl)amino]acetic acid?
The InChIKey is HKVLPIROOZECSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H3F16NO4S/c10-3(11,4(12,13)6(16,17)18)5(14,15)9(24,25)31(29,30)26(1-2(27)28)8(22,23)7(19,20)21/h1H2,(H,27,28).
What are the key properties of 2-[1,1,2,2,2-pentafluoroethyl(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentylsulfonyl)amino]acetic acid?
2-[1,1,2,2,2-pentafluoroethyl(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentylsulfonyl)amino]acetic acid has a molecular weight of 525.16 g/mol, XLogP of 3.92, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1,1,2,2,2-pentafluoroethyl(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentylsulfonyl)amino]acetic acid is sourced from PubChem (CID 18362322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).