ethyl 2-methyl-3-[methyl(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonyl)amino]prop-2-enoate

C13H12F13NO4S — CID 175009322

About ethyl 2-methyl-3-[methyl(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonyl)amino]prop-2-enoate

ethyl 2-methyl-3-[methyl(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonyl)amino]prop-2-enoate (PubChem CID 175009322) has the molecular formula C13H12F13NO4S and a molecular weight of 525.28 g/mol. Its IUPAC name is ethyl 2-methyl-3-[methyl(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonyl)amino]prop-2-enoate.

Molecular Properties

• Compound Name: ethyl 2-methyl-3-[methyl(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonyl)amino]prop-2-enoate
• PubChem CID: 175009322
• Molecular Formula: C13H12F13NO4S
• Molecular Weight: 525.28 g/mol
• Exact Mass: 525.03
• IUPAC Name: ethyl 2-methyl-3-[methyl(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonyl)amino]prop-2-enoate
• SMILES: CCOC(=O)C(C)=CN(C)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
• InChI: InChI=1S/C13H12F13NO4S/c1-4-31-7(28)6(2)5-27(3)32(29,30)13(25,26)11(20,21)9(16,17)8(14,15)10(18,19)12(22,23)24/h5H,4H2,1-3H3
• InChIKey: FHYYRLPNKRDYHV-UHFFFAOYSA-N
• XLogP: 4.41
• TPSA: 63.68 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.28
LogP ≤ 5	4.41
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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 ethyl 2-methyl-3-[methyl(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonyl)amino]prop-2-enoate?

The IUPAC name of ethyl 2-methyl-3-[methyl(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonyl)amino]prop-2-enoate (CID 175009322) is ethyl 2-methyl-3-[methyl(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonyl)amino]prop-2-enoate.

What is the SMILES notation for ethyl 2-methyl-3-[methyl(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonyl)amino]prop-2-enoate?

The canonical SMILES for ethyl 2-methyl-3-[methyl(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonyl)amino]prop-2-enoate is CCOC(=O)C(C)=CN(C)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.

What is the InChIKey of ethyl 2-methyl-3-[methyl(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonyl)amino]prop-2-enoate?

The InChIKey is FHYYRLPNKRDYHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F13NO4S/c1-4-31-7(28)6(2)5-27(3)32(29,30)13(25,26)11(20,21)9(16,17)8(14,15)10(18,19)12(22,23)24/h5H,4H2,1-3H3.

What are the key properties of ethyl 2-methyl-3-[methyl(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonyl)amino]prop-2-enoate?

ethyl 2-methyl-3-[methyl(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonyl)amino]prop-2-enoate has a molecular weight of 525.28 g/mol, XLogP of 4.41, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-methyl-3-[methyl(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonyl)amino]prop-2-enoate is sourced from PubChem (CID 175009322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).