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

C16H10F21NO4S — CID 87708090

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

[1,2,2,2-tetrafluoro-1-[1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl(propyl)amino]ethyl] prop-2-enoate (PubChem CID 87708090) has the molecular formula C16H10F21NO4S and a molecular weight of 711.28 g/mol. Its IUPAC name is [1,2,2,2-tetrafluoro-1-[1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl(propyl)amino]ethyl] prop-2-enoate.

Molecular Properties

• Compound Name: [1,2,2,2-tetrafluoro-1-[1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl(propyl)amino]ethyl] prop-2-enoate
• PubChem CID: 87708090
• Molecular Formula: C16H10F21NO4S
• Molecular Weight: 711.28 g/mol
• Exact Mass: 711.00
• IUPAC Name: [1,2,2,2-tetrafluoro-1-[1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl(propyl)amino]ethyl] prop-2-enoate
• SMILES: C=CC(=O)OC(F)(N(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)C(F)(F)F
• InChI: InChI=1S/C16H10F21NO4S/c1-3-5-38(16(37,14(32,33)34)42-6(39)4-2)43(40,41)15(35,36)12(27,28)10(23,24)8(19,20)7(17,18)9(21,22)11(25,26)13(29,30)31/h4H,2-3,5H2,1H3
• InChIKey: BTMIYMUKTOMULS-UHFFFAOYSA-N
• XLogP: 6.91
• TPSA: 63.68 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 13
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	711.28
LogP ≤ 5	6.91
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of [1,2,2,2-tetrafluoro-1-[1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl(propyl)amino]ethyl] prop-2-enoate (CID 87708090) is [1,2,2,2-tetrafluoro-1-[1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl(propyl)amino]ethyl] prop-2-enoate.

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

The canonical SMILES for [1,2,2,2-tetrafluoro-1-[1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl(propyl)amino]ethyl] prop-2-enoate is C=CC(=O)OC(F)(N(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)C(F)(F)F.

What is the InChIKey of [1,2,2,2-tetrafluoro-1-[1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl(propyl)amino]ethyl] prop-2-enoate?

The InChIKey is BTMIYMUKTOMULS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10F21NO4S/c1-3-5-38(16(37,14(32,33)34)42-6(39)4-2)43(40,41)15(35,36)12(27,28)10(23,24)8(19,20)7(17,18)9(21,22)11(25,26)13(29,30)31/h4H,2-3,5H2,1H3.

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

[1,2,2,2-tetrafluoro-1-[1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl(propyl)amino]ethyl] prop-2-enoate has a molecular weight of 711.28 g/mol, XLogP of 6.91, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [1,2,2,2-tetrafluoro-1-[1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl(propyl)amino]ethyl] prop-2-enoate is sourced from PubChem (CID 87708090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).