1-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonylamino)butyl 2-methylprop-2-enoate

C16H14F17NO4S — CID 88844275

About 1-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonylamino)butyl 2-methylprop-2-enoate

1-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonylamino)butyl 2-methylprop-2-enoate (PubChem CID 88844275) has the molecular formula C16H14F17NO4S and a molecular weight of 639.32 g/mol. Its IUPAC name is 1-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonylamino)butyl 2-methylprop-2-enoate.

Molecular Properties

• Compound Name: 1-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonylamino)butyl 2-methylprop-2-enoate
• PubChem CID: 88844275
• Molecular Formula: C16H14F17NO4S
• Molecular Weight: 639.32 g/mol
• Exact Mass: 639.04
• IUPAC Name: 1-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonylamino)butyl 2-methylprop-2-enoate
• SMILES: C=C(C)C(=O)OC(CCC)NS(=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
• InChI: InChI=1S/C16H14F17NO4S/c1-4-5-7(38-8(35)6(2)3)34-39(36,37)16(32,33)14(27,28)12(23,24)10(19,20)9(17,18)11(21,22)13(25,26)15(29,30)31/h7,34H,2,4-5H2,1,3H3
• InChIKey: PQOAXWVLLIDGKM-UHFFFAOYSA-N
• XLogP: 6.12
• TPSA: 72.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 13
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	639.32
LogP ≤ 5	6.12
H-Bond Donors ≤ 5	1
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': 'Perfluorinated_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonylamino)butyl 2-methylprop-2-enoate?

The IUPAC name of 1-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonylamino)butyl 2-methylprop-2-enoate (CID 88844275) is 1-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonylamino)butyl 2-methylprop-2-enoate.

What is the SMILES notation for 1-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonylamino)butyl 2-methylprop-2-enoate?

The canonical SMILES for 1-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonylamino)butyl 2-methylprop-2-enoate is C=C(C)C(=O)OC(CCC)NS(=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.

What is the InChIKey of 1-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonylamino)butyl 2-methylprop-2-enoate?

The InChIKey is PQOAXWVLLIDGKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F17NO4S/c1-4-5-7(38-8(35)6(2)3)34-39(36,37)16(32,33)14(27,28)12(23,24)10(19,20)9(17,18)11(21,22)13(25,26)15(29,30)31/h7,34H,2,4-5H2,1,3H3.

What are the key properties of 1-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonylamino)butyl 2-methylprop-2-enoate?

1-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonylamino)butyl 2-methylprop-2-enoate has a molecular weight of 639.32 g/mol, XLogP of 6.12, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonylamino)butyl 2-methylprop-2-enoate is sourced from PubChem (CID 88844275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).