ethyl 2-[butyl(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfinyl)amino]prop-2-enoate

C17H16F17NO3S — CID 141010461

About ethyl 2-[butyl(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfinyl)amino]prop-2-enoate

ethyl 2-[butyl(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfinyl)amino]prop-2-enoate (PubChem CID 141010461) has the molecular formula C17H16F17NO3S and a molecular weight of 637.35 g/mol. Its IUPAC name is ethyl 2-[butyl(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfinyl)amino]prop-2-enoate.

Molecular Properties

• Compound Name: ethyl 2-[butyl(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfinyl)amino]prop-2-enoate
• PubChem CID: 141010461
• Molecular Formula: C17H16F17NO3S
• Molecular Weight: 637.35 g/mol
• Exact Mass: 637.06
• IUPAC Name: ethyl 2-[butyl(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfinyl)amino]prop-2-enoate
• SMILES: C=C(C(=O)OCC)N(CCCC)S(=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/C17H16F17NO3S/c1-4-6-7-35(8(3)9(36)38-5-2)39(37)17(33,34)15(28,29)13(24,25)11(20,21)10(18,19)12(22,23)14(26,27)16(30,31)32/h3-7H2,1-2H3
• InChIKey: NNVZDURRWWFFSZ-UHFFFAOYSA-N
• XLogP: 6.80
• TPSA: 46.61 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 14
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	637.35
LogP ≤ 5	6.80
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

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-[butyl(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfinyl)amino]prop-2-enoate?

The IUPAC name of ethyl 2-[butyl(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfinyl)amino]prop-2-enoate (CID 141010461) is ethyl 2-[butyl(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfinyl)amino]prop-2-enoate.

What is the SMILES notation for ethyl 2-[butyl(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfinyl)amino]prop-2-enoate?

The canonical SMILES for ethyl 2-[butyl(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfinyl)amino]prop-2-enoate is C=C(C(=O)OCC)N(CCCC)S(=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 ethyl 2-[butyl(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfinyl)amino]prop-2-enoate?

The InChIKey is NNVZDURRWWFFSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F17NO3S/c1-4-6-7-35(8(3)9(36)38-5-2)39(37)17(33,34)15(28,29)13(24,25)11(20,21)10(18,19)12(22,23)14(26,27)16(30,31)32/h3-7H2,1-2H3.

What are the key properties of ethyl 2-[butyl(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfinyl)amino]prop-2-enoate?

ethyl 2-[butyl(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfinyl)amino]prop-2-enoate has a molecular weight of 637.35 g/mol, XLogP of 6.80, 14 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[butyl(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfinyl)amino]prop-2-enoate is sourced from PubChem (CID 141010461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).