2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluorodecylsulfanylcarbonylamino)ethyl 2-methylprop-2-enoate

C17H10F21NO3S — CID 23324464

About 2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluorodecylsulfanylcarbonylamino)ethyl 2-methylprop-2-enoate

2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluorodecylsulfanylcarbonylamino)ethyl 2-methylprop-2-enoate (PubChem CID 23324464) has the molecular formula C17H10F21NO3S and a molecular weight of 707.30 g/mol. Its IUPAC name is 2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluorodecylsulfanylcarbonylamino)ethyl 2-methylprop-2-enoate.

Molecular Properties

• Compound Name: 2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluorodecylsulfanylcarbonylamino)ethyl 2-methylprop-2-enoate
• PubChem CID: 23324464
• Molecular Formula: C17H10F21NO3S
• Molecular Weight: 707.30 g/mol
• Exact Mass: 707.00
• IUPAC Name: 2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluorodecylsulfanylcarbonylamino)ethyl 2-methylprop-2-enoate
• SMILES: C=C(C)C(=O)OCCNC(=O)SC(F)(F)C(F)(F)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/C17H10F21NO3S/c1-5(2)6(40)42-4-3-39-7(41)43-17(37,38)15(32,33)13(28,29)11(24,25)9(20,21)8(18,19)10(22,23)12(26,27)14(30,31)16(34,35)36/h1,3-4H2,2H3,(H,39,41)
• InChIKey: QMZICTMTLYSIBL-UHFFFAOYSA-N
• XLogP: 7.79
• TPSA: 55.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 13
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	707.30
LogP ≤ 5	7.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

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'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluorodecylsulfanylcarbonylamino)ethyl 2-methylprop-2-enoate?

The IUPAC name of 2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluorodecylsulfanylcarbonylamino)ethyl 2-methylprop-2-enoate (CID 23324464) is 2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluorodecylsulfanylcarbonylamino)ethyl 2-methylprop-2-enoate.

What is the SMILES notation for 2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluorodecylsulfanylcarbonylamino)ethyl 2-methylprop-2-enoate?

The canonical SMILES for 2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluorodecylsulfanylcarbonylamino)ethyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCNC(=O)SC(F)(F)C(F)(F)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-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluorodecylsulfanylcarbonylamino)ethyl 2-methylprop-2-enoate?

The InChIKey is QMZICTMTLYSIBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10F21NO3S/c1-5(2)6(40)42-4-3-39-7(41)43-17(37,38)15(32,33)13(28,29)11(24,25)9(20,21)8(18,19)10(22,23)12(26,27)14(30,31)16(34,35)36/h1,3-4H2,2H3,(H,39,41).

What are the key properties of 2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluorodecylsulfanylcarbonylamino)ethyl 2-methylprop-2-enoate?

2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluorodecylsulfanylcarbonylamino)ethyl 2-methylprop-2-enoate has a molecular weight of 707.30 g/mol, XLogP of 7.79, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluorodecylsulfanylcarbonylamino)ethyl 2-methylprop-2-enoate is sourced from PubChem (CID 23324464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).