2-[4-[2-[4-[2-cyano-3-[4-methyl-3-[3-(trioxidanylsulfanyl)phenyl]sulfonylphenyl]phenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-6-methylbenzonitrile

C43H28F6N2O7S2 — CID 58658207

About 2-[4-[2-[4-[2-cyano-3-[4-methyl-3-[3-(trioxidanylsulfanyl)phenyl]sulfonylphenyl]phenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-6-methylbenzonitrile

2-[4-[2-[4-[2-cyano-3-[4-methyl-3-[3-(trioxidanylsulfanyl)phenyl]sulfonylphenyl]phenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-6-methylbenzonitrile (PubChem CID 58658207) has the molecular formula C43H28F6N2O7S2 and a molecular weight of 862.83 g/mol. Its IUPAC name is 2-[4-[2-[4-[2-cyano-3-[4-methyl-3-[3-(trioxidanylsulfanyl)phenyl]sulfonylphenyl]phenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-6-methylbenzonitrile.

Molecular Properties

• Compound Name: 2-[4-[2-[4-[2-cyano-3-[4-methyl-3-[3-(trioxidanylsulfanyl)phenyl]sulfonylphenyl]phenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-6-methylbenzonitrile
• PubChem CID: 58658207
• Molecular Formula: C43H28F6N2O7S2
• Molecular Weight: 862.83 g/mol
• Exact Mass: 862.12
• IUPAC Name: 2-[4-[2-[4-[2-cyano-3-[4-methyl-3-[3-(trioxidanylsulfanyl)phenyl]sulfonylphenyl]phenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-6-methylbenzonitrile
• SMILES: Cc1ccc(-c2cccc(Oc3ccc(C(c4ccc(Oc5cccc(C)c5C#N)cc4)(C(F)(F)F)C(F)(F)F)cc3)c2C#N)cc1S(=O)(=O)c1cccc(SOOO)c1
• InChI: InChI=1S/C43H28F6N2O7S2/c1-26-6-3-10-38(36(26)24-50)55-31-18-14-29(15-19-31)41(42(44,45)46,43(47,48)49)30-16-20-32(21-17-30)56-39-11-5-9-35(37(39)25-51)28-13-12-27(2)40(22-28)60(53,54)34-8-4-7-33(23-34)59-58-57-52/h3-23,52H,1-2H3
• InChIKey: WYONUDNHNGHGOF-UHFFFAOYSA-N
• XLogP: 11.97
• TPSA: 138.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	862.83
LogP ≤ 5	11.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[4-[2-cyano-3-[4-methyl-3-[3-(trioxidanylsulfanyl)phenyl]sulfonylphenyl]phenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-6-methylbenzonitrile?

The IUPAC name of 2-[4-[2-[4-[2-cyano-3-[4-methyl-3-[3-(trioxidanylsulfanyl)phenyl]sulfonylphenyl]phenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-6-methylbenzonitrile (CID 58658207) is 2-[4-[2-[4-[2-cyano-3-[4-methyl-3-[3-(trioxidanylsulfanyl)phenyl]sulfonylphenyl]phenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-6-methylbenzonitrile.

What is the SMILES notation for 2-[4-[2-[4-[2-cyano-3-[4-methyl-3-[3-(trioxidanylsulfanyl)phenyl]sulfonylphenyl]phenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-6-methylbenzonitrile?

The canonical SMILES for 2-[4-[2-[4-[2-cyano-3-[4-methyl-3-[3-(trioxidanylsulfanyl)phenyl]sulfonylphenyl]phenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-6-methylbenzonitrile is Cc1ccc(-c2cccc(Oc3ccc(C(c4ccc(Oc5cccc(C)c5C#N)cc4)(C(F)(F)F)C(F)(F)F)cc3)c2C#N)cc1S(=O)(=O)c1cccc(SOOO)c1.

What is the InChIKey of 2-[4-[2-[4-[2-cyano-3-[4-methyl-3-[3-(trioxidanylsulfanyl)phenyl]sulfonylphenyl]phenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-6-methylbenzonitrile?

The InChIKey is WYONUDNHNGHGOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H28F6N2O7S2/c1-26-6-3-10-38(36(26)24-50)55-31-18-14-29(15-19-31)41(42(44,45)46,43(47,48)49)30-16-20-32(21-17-30)56-39-11-5-9-35(37(39)25-51)28-13-12-27(2)40(22-28)60(53,54)34-8-4-7-33(23-34)59-58-57-52/h3-23,52H,1-2H3.

What are the key properties of 2-[4-[2-[4-[2-cyano-3-[4-methyl-3-[3-(trioxidanylsulfanyl)phenyl]sulfonylphenyl]phenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-6-methylbenzonitrile?

2-[4-[2-[4-[2-cyano-3-[4-methyl-3-[3-(trioxidanylsulfanyl)phenyl]sulfonylphenyl]phenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-6-methylbenzonitrile has a molecular weight of 862.83 g/mol, XLogP of 11.97, 12 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2-[4-[2-cyano-3-[4-methyl-3-[3-(trioxidanylsulfanyl)phenyl]sulfonylphenyl]phenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-6-methylbenzonitrile is sourced from PubChem (CID 58658207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).