2-[ethyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]ethyl 2-methylprop-2-enoate;octadecyl prop-2-enoate;prop-2-enoic acid

C36H58F9NO8S — CID 6455658

About 2-[ethyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]ethyl 2-methylprop-2-enoate;octadecyl prop-2-enoate;prop-2-enoic acid

2-[ethyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]ethyl 2-methylprop-2-enoate;octadecyl prop-2-enoate;prop-2-enoic acid (PubChem CID 6455658) has the molecular formula C36H58F9NO8S and a molecular weight of 835.91 g/mol. Its IUPAC name is 2-[ethyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]ethyl 2-methylprop-2-enoate;octadecyl prop-2-enoate;prop-2-enoic acid.

Molecular Properties

• Compound Name: 2-[ethyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]ethyl 2-methylprop-2-enoate;octadecyl prop-2-enoate;prop-2-enoic acid
• PubChem CID: 6455658
• Molecular Formula: C36H58F9NO8S
• Molecular Weight: 835.91 g/mol
• Exact Mass: 835.37
• IUPAC Name: 2-[ethyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]ethyl 2-methylprop-2-enoate;octadecyl prop-2-enoate;prop-2-enoic acid
• SMILES: C=C(C)C(=O)OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.C=CC(=O)O.C=CC(=O)OCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C21H40O2.C12H14F9NO4S.C3H4O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23-21(22)4-2;1-4-22(5-6-26-8(23)7(2)3)27(24,25)12(20,21)10(15,16)9(13,14)11(17,18)19;1-2-3(4)5/h4H,2-3,5-20H2,1H3;2,4-6H2,1,3H3;2H,1H2,(H,4,5)
• InChIKey: FWLRAUFFPQQYSK-UHFFFAOYSA-N
• XLogP: 10.42
• TPSA: 127.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 28
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	835.91
LogP ≤ 5	10.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[ethyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]ethyl 2-methylprop-2-enoate;octadecyl prop-2-enoate;prop-2-enoic acid?

The IUPAC name of 2-[ethyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]ethyl 2-methylprop-2-enoate;octadecyl prop-2-enoate;prop-2-enoic acid (CID 6455658) is 2-[ethyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]ethyl 2-methylprop-2-enoate;octadecyl prop-2-enoate;prop-2-enoic acid.

What is the SMILES notation for 2-[ethyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]ethyl 2-methylprop-2-enoate;octadecyl prop-2-enoate;prop-2-enoic acid?

The canonical SMILES for 2-[ethyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]ethyl 2-methylprop-2-enoate;octadecyl prop-2-enoate;prop-2-enoic acid is C=C(C)C(=O)OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.C=CC(=O)O.C=CC(=O)OCCCCCCCCCCCCCCCCCC.

What is the InChIKey of 2-[ethyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]ethyl 2-methylprop-2-enoate;octadecyl prop-2-enoate;prop-2-enoic acid?

The InChIKey is FWLRAUFFPQQYSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H40O2.C12H14F9NO4S.C3H4O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23-21(22)4-2;1-4-22(5-6-26-8(23)7(2)3)27(24,25)12(20,21)10(15,16)9(13,14)11(17,18)19;1-2-3(4)5/h4H,2-3,5-20H2,1H3;2,4-6H2,1,3H3;2H,1H2,(H,4,5).

What are the key properties of 2-[ethyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]ethyl 2-methylprop-2-enoate;octadecyl prop-2-enoate;prop-2-enoic acid?

2-[ethyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]ethyl 2-methylprop-2-enoate;octadecyl prop-2-enoate;prop-2-enoic acid has a molecular weight of 835.91 g/mol, XLogP of 10.42, 28 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[ethyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]ethyl 2-methylprop-2-enoate;octadecyl prop-2-enoate;prop-2-enoic acid is sourced from PubChem (CID 6455658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).