1-[4,4,5,5,6,6,7,7,8,8,9,9-dodecafluoro-12-[(2-iodoacetyl)amino]dodecanoyl]oxy-2,5-dihydroxypyrrole-3-sulfonic acid

C18H17F12IN2O8S — CID 91476457

About 1-[4,4,5,5,6,6,7,7,8,8,9,9-dodecafluoro-12-[(2-iodoacetyl)amino]dodecanoyl]oxy-2,5-dihydroxypyrrole-3-sulfonic acid

1-[4,4,5,5,6,6,7,7,8,8,9,9-dodecafluoro-12-[(2-iodoacetyl)amino]dodecanoyl]oxy-2,5-dihydroxypyrrole-3-sulfonic acid (PubChem CID 91476457) has the molecular formula C18H17F12IN2O8S and a molecular weight of 776.29 g/mol. Its IUPAC name is 1-[4,4,5,5,6,6,7,7,8,8,9,9-dodecafluoro-12-[(2-iodoacetyl)amino]dodecanoyl]oxy-2,5-dihydroxypyrrole-3-sulfonic acid.

Molecular Properties

• Compound Name: 1-[4,4,5,5,6,6,7,7,8,8,9,9-dodecafluoro-12-[(2-iodoacetyl)amino]dodecanoyl]oxy-2,5-dihydroxypyrrole-3-sulfonic acid
• PubChem CID: 91476457
• Molecular Formula: C18H17F12IN2O8S
• Molecular Weight: 776.29 g/mol
• Exact Mass: 775.96
• IUPAC Name: 1-[4,4,5,5,6,6,7,7,8,8,9,9-dodecafluoro-12-[(2-iodoacetyl)amino]dodecanoyl]oxy-2,5-dihydroxypyrrole-3-sulfonic acid
• SMILES: O=C(CI)NCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCC(=O)On1c(O)cc(S(=O)(=O)O)c1O
• InChI: InChI=1S/C18H17F12IN2O8S/c19-13(20,3-1-5-32-9(34)7-31)15(23,24)17(27,28)18(29,30)16(25,26)14(21,22)4-2-11(36)41-33-10(35)6-8(12(33)37)42(38,39)40/h6,35,37H,1-5,7H2,(H,32,34)(H,38,39,40)
• InChIKey: SLRIRZBDXAPQKK-UHFFFAOYSA-N
• XLogP: 4.02
• TPSA: 155.16 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	776.29
LogP ≤ 5	4.02
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4,4,5,5,6,6,7,7,8,8,9,9-dodecafluoro-12-[(2-iodoacetyl)amino]dodecanoyl]oxy-2,5-dihydroxypyrrole-3-sulfonic acid?

The IUPAC name of 1-[4,4,5,5,6,6,7,7,8,8,9,9-dodecafluoro-12-[(2-iodoacetyl)amino]dodecanoyl]oxy-2,5-dihydroxypyrrole-3-sulfonic acid (CID 91476457) is 1-[4,4,5,5,6,6,7,7,8,8,9,9-dodecafluoro-12-[(2-iodoacetyl)amino]dodecanoyl]oxy-2,5-dihydroxypyrrole-3-sulfonic acid.

What is the SMILES notation for 1-[4,4,5,5,6,6,7,7,8,8,9,9-dodecafluoro-12-[(2-iodoacetyl)amino]dodecanoyl]oxy-2,5-dihydroxypyrrole-3-sulfonic acid?

The canonical SMILES for 1-[4,4,5,5,6,6,7,7,8,8,9,9-dodecafluoro-12-[(2-iodoacetyl)amino]dodecanoyl]oxy-2,5-dihydroxypyrrole-3-sulfonic acid is O=C(CI)NCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCC(=O)On1c(O)cc(S(=O)(=O)O)c1O.

What is the InChIKey of 1-[4,4,5,5,6,6,7,7,8,8,9,9-dodecafluoro-12-[(2-iodoacetyl)amino]dodecanoyl]oxy-2,5-dihydroxypyrrole-3-sulfonic acid?

The InChIKey is SLRIRZBDXAPQKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F12IN2O8S/c19-13(20,3-1-5-32-9(34)7-31)15(23,24)17(27,28)18(29,30)16(25,26)14(21,22)4-2-11(36)41-33-10(35)6-8(12(33)37)42(38,39)40/h6,35,37H,1-5,7H2,(H,32,34)(H,38,39,40).

What are the key properties of 1-[4,4,5,5,6,6,7,7,8,8,9,9-dodecafluoro-12-[(2-iodoacetyl)amino]dodecanoyl]oxy-2,5-dihydroxypyrrole-3-sulfonic acid?

1-[4,4,5,5,6,6,7,7,8,8,9,9-dodecafluoro-12-[(2-iodoacetyl)amino]dodecanoyl]oxy-2,5-dihydroxypyrrole-3-sulfonic acid has a molecular weight of 776.29 g/mol, XLogP of 4.02, 15 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4,4,5,5,6,6,7,7,8,8,9,9-dodecafluoro-12-[(2-iodoacetyl)amino]dodecanoyl]oxy-2,5-dihydroxypyrrole-3-sulfonic acid is sourced from PubChem (CID 91476457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).