2-[1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl(propyl)amino]ethyl prop-2-enoate;2-methylprop-2-enoic acid

C20H20F17NO6S — CID 160544595

About 2-[1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl(propyl)amino]ethyl prop-2-enoate;2-methylprop-2-enoic acid

2-[1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl(propyl)amino]ethyl prop-2-enoate;2-methylprop-2-enoic acid (PubChem CID 160544595) has the molecular formula C20H20F17NO6S and a molecular weight of 725.41 g/mol. Its IUPAC name is 2-[1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl(propyl)amino]ethyl prop-2-enoate;2-methylprop-2-enoic acid.

Molecular Properties

• Compound Name: 2-[1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl(propyl)amino]ethyl prop-2-enoate;2-methylprop-2-enoic acid
• PubChem CID: 160544595
• Molecular Formula: C20H20F17NO6S
• Molecular Weight: 725.41 g/mol
• Exact Mass: 725.07
• IUPAC Name: 2-[1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl(propyl)amino]ethyl prop-2-enoate;2-methylprop-2-enoic acid
• SMILES: C=C(C)C(=O)O.C=CC(=O)OCCN(CCC)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/C16H14F17NO4S.C4H6O2/c1-3-5-34(6-7-38-8(35)4-2)39(36,37)16(32,33)14(27,28)12(23,24)10(19,20)9(17,18)11(21,22)13(25,26)15(29,30)31;1-3(2)4(5)6/h4H,2-3,5-7H2,1H3;1H2,2H3,(H,5,6)
• InChIKey: QXGGRPPBHWLRMB-UHFFFAOYSA-N
• XLogP: 6.37
• TPSA: 100.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 15
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	725.41
LogP ≤ 5	6.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl(propyl)amino]ethyl prop-2-enoate;2-methylprop-2-enoic acid?

The IUPAC name of 2-[1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl(propyl)amino]ethyl prop-2-enoate;2-methylprop-2-enoic acid (CID 160544595) is 2-[1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl(propyl)amino]ethyl prop-2-enoate;2-methylprop-2-enoic acid.

What is the SMILES notation for 2-[1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl(propyl)amino]ethyl prop-2-enoate;2-methylprop-2-enoic acid?

The canonical SMILES for 2-[1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl(propyl)amino]ethyl prop-2-enoate;2-methylprop-2-enoic acid is C=C(C)C(=O)O.C=CC(=O)OCCN(CCC)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 2-[1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl(propyl)amino]ethyl prop-2-enoate;2-methylprop-2-enoic acid?

The InChIKey is QXGGRPPBHWLRMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F17NO4S.C4H6O2/c1-3-5-34(6-7-38-8(35)4-2)39(36,37)16(32,33)14(27,28)12(23,24)10(19,20)9(17,18)11(21,22)13(25,26)15(29,30)31;1-3(2)4(5)6/h4H,2-3,5-7H2,1H3;1H2,2H3,(H,5,6).

What are the key properties of 2-[1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl(propyl)amino]ethyl prop-2-enoate;2-methylprop-2-enoic acid?

2-[1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl(propyl)amino]ethyl prop-2-enoate;2-methylprop-2-enoic acid has a molecular weight of 725.41 g/mol, XLogP of 6.37, 15 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl(propyl)amino]ethyl prop-2-enoate;2-methylprop-2-enoic acid is sourced from PubChem (CID 160544595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).