2-[4-cyano-4-[(2-cyano-5-ethoxy-5-oxopentan-2-yl)diazenyl]pentanoyl]oxy-1,1-difluoroethanesulfonate;bis([3,5-dimethyl-4-[2-oxo-2-[(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethoxy]phenyl]-diphenylsulfanium)

C74H75F2N4O19S3+ — CID 162137902

About 2-[4-cyano-4-[(2-cyano-5-ethoxy-5-oxopentan-2-yl)diazenyl]pentanoyl]oxy-1,1-difluoroethanesulfonate;bis([3,5-dimethyl-4-[2-oxo-2-[(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethoxy]phenyl]-diphenylsulfanium)

2-[4-cyano-4-[(2-cyano-5-ethoxy-5-oxopentan-2-yl)diazenyl]pentanoyl]oxy-1,1-difluoroethanesulfonate;bis([3,5-dimethyl-4-[2-oxo-2-[(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethoxy]phenyl]-diphenylsulfanium) (PubChem CID 162137902) has the molecular formula C74H75F2N4O19S3+ and a molecular weight of 1458.62 g/mol. Its IUPAC name is 2-[4-cyano-4-[(2-cyano-5-ethoxy-5-oxopentan-2-yl)diazenyl]pentanoyl]oxy-1,1-difluoroethanesulfonate;bis([3,5-dimethyl-4-[2-oxo-2-[(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethoxy]phenyl]-diphenylsulfanium).

Molecular Properties

• Compound Name: 2-[4-cyano-4-[(2-cyano-5-ethoxy-5-oxopentan-2-yl)diazenyl]pentanoyl]oxy-1,1-difluoroethanesulfonate;bis([3,5-dimethyl-4-[2-oxo-2-[(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethoxy]phenyl]-diphenylsulfanium)
• PubChem CID: 162137902
• Molecular Formula: C74H75F2N4O19S3+
• Molecular Weight: 1458.62 g/mol
• Exact Mass: 1457.42
• IUPAC Name: 2-[4-cyano-4-[(2-cyano-5-ethoxy-5-oxopentan-2-yl)diazenyl]pentanoyl]oxy-1,1-difluoroethanesulfonate;bis([3,5-dimethyl-4-[2-oxo-2-[(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethoxy]phenyl]-diphenylsulfanium)
• SMILES: CCOC(=O)CCC(C)(C#N)/N=N/C(C)(C#N)CCC(=O)OCC(F)(F)S(=O)(=O)[O-].Cc1cc([S+](c2ccccc2)c2ccccc2)cc(C)c1OCC(=O)OC1C2CC3C(=O)OC1C3O2.Cc1cc([S+](c2ccccc2)c2ccccc2)cc(C)c1OCC(=O)OC1C2CC3C(=O)OC1C3O2
• InChI: InChI=1S/2C29H27O6S.C16H22F2N4O7S/c2*1-17-13-21(36(19-9-5-3-6-10-19)20-11-7-4-8-12-20)14-18(2)25(17)32-16-24(30)34-27-23-15-22-26(33-23)28(27)35-29(22)31;1-4-28-12(23)5-7-14(2,9-19)21-22-15(3,10-20)8-6-13(24)29-11-16(17,18)30(25,26)27/h2*3-14,22-23,26-28H,15-16H2,1-2H3;4-8,11H2,1-3H3,(H,25,26,27)/q2*+1;/p-1/b;;22-21+
• InChIKey: ZJNNGOPZELXNEF-YGXJQRIUSA-M
• XLogP: 10.61
• TPSA: 324.22 Ų
• H-Bond Acceptors: 23
• Rotatable Bonds: 26
• Heavy Atoms: 102
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1458.62
LogP ≤ 5	10.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-cyano-4-[(2-cyano-5-ethoxy-5-oxopentan-2-yl)diazenyl]pentanoyl]oxy-1,1-difluoroethanesulfonate;bis([3,5-dimethyl-4-[2-oxo-2-[(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethoxy]phenyl]-diphenylsulfanium)?

The IUPAC name of 2-[4-cyano-4-[(2-cyano-5-ethoxy-5-oxopentan-2-yl)diazenyl]pentanoyl]oxy-1,1-difluoroethanesulfonate;bis([3,5-dimethyl-4-[2-oxo-2-[(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethoxy]phenyl]-diphenylsulfanium) (CID 162137902) is 2-[4-cyano-4-[(2-cyano-5-ethoxy-5-oxopentan-2-yl)diazenyl]pentanoyl]oxy-1,1-difluoroethanesulfonate;bis([3,5-dimethyl-4-[2-oxo-2-[(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethoxy]phenyl]-diphenylsulfanium).

What is the SMILES notation for 2-[4-cyano-4-[(2-cyano-5-ethoxy-5-oxopentan-2-yl)diazenyl]pentanoyl]oxy-1,1-difluoroethanesulfonate;bis([3,5-dimethyl-4-[2-oxo-2-[(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethoxy]phenyl]-diphenylsulfanium)?

The canonical SMILES for 2-[4-cyano-4-[(2-cyano-5-ethoxy-5-oxopentan-2-yl)diazenyl]pentanoyl]oxy-1,1-difluoroethanesulfonate;bis([3,5-dimethyl-4-[2-oxo-2-[(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethoxy]phenyl]-diphenylsulfanium) is CCOC(=O)CCC(C)(C#N)/N=N/C(C)(C#N)CCC(=O)OCC(F)(F)S(=O)(=O)[O-].Cc1cc([S+](c2ccccc2)c2ccccc2)cc(C)c1OCC(=O)OC1C2CC3C(=O)OC1C3O2.Cc1cc([S+](c2ccccc2)c2ccccc2)cc(C)c1OCC(=O)OC1C2CC3C(=O)OC1C3O2.

What is the InChIKey of 2-[4-cyano-4-[(2-cyano-5-ethoxy-5-oxopentan-2-yl)diazenyl]pentanoyl]oxy-1,1-difluoroethanesulfonate;bis([3,5-dimethyl-4-[2-oxo-2-[(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethoxy]phenyl]-diphenylsulfanium)?

The InChIKey is ZJNNGOPZELXNEF-YGXJQRIUSA-M. The full InChI is InChI=1S/2C29H27O6S.C16H22F2N4O7S/c2*1-17-13-21(36(19-9-5-3-6-10-19)20-11-7-4-8-12-20)14-18(2)25(17)32-16-24(30)34-27-23-15-22-26(33-23)28(27)35-29(22)31;1-4-28-12(23)5-7-14(2,9-19)21-22-15(3,10-20)8-6-13(24)29-11-16(17,18)30(25,26)27/h2*3-14,22-23,26-28H,15-16H2,1-2H3;4-8,11H2,1-3H3,(H,25,26,27)/q2*+1;/p-1/b;;22-21+.

What are the key properties of 2-[4-cyano-4-[(2-cyano-5-ethoxy-5-oxopentan-2-yl)diazenyl]pentanoyl]oxy-1,1-difluoroethanesulfonate;bis([3,5-dimethyl-4-[2-oxo-2-[(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethoxy]phenyl]-diphenylsulfanium)?

2-[4-cyano-4-[(2-cyano-5-ethoxy-5-oxopentan-2-yl)diazenyl]pentanoyl]oxy-1,1-difluoroethanesulfonate;bis([3,5-dimethyl-4-[2-oxo-2-[(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethoxy]phenyl]-diphenylsulfanium) has a molecular weight of 1458.62 g/mol, XLogP of 10.61, 26 rotatable bonds, 0 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-cyano-4-[(2-cyano-5-ethoxy-5-oxopentan-2-yl)diazenyl]pentanoyl]oxy-1,1-difluoroethanesulfonate;bis([3,5-dimethyl-4-[2-oxo-2-[(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethoxy]phenyl]-diphenylsulfanium) is sourced from PubChem (CID 162137902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).