2-[4-[4-[2-cyano-3-(4-methylphenoxy)phenoxy]phenyl]phenoxy]-5-[4-methyl-3-(trioxidanylsulfanyl)benzoyl]benzenesulfonic acid;2,6-dimethylbenzonitrile;6-[2-methoxy-5-[(4-methylphenoxy)methoxy]phenyl]benzo[c][2,1]benzoxaphosphinine 6-oxide;2-methyl-5-[3-(trioxidanylsulfanyl)phenyl]sulfonylbenzenesulfonic acid

C89H73N2O23PS5 — CID 91087986

About 2-[4-[4-[2-cyano-3-(4-methylphenoxy)phenoxy]phenyl]phenoxy]-5-[4-methyl-3-(trioxidanylsulfanyl)benzoyl]benzenesulfonic acid;2,6-dimethylbenzonitrile;6-[2-methoxy-5-[(4-methylphenoxy)methoxy]phenyl]benzo[c][2,1]benzoxaphosphinine 6-oxide;2-methyl-5-[3-(trioxidanylsulfanyl)phenyl]sulfonylbenzenesulfonic acid

2-[4-[4-[2-cyano-3-(4-methylphenoxy)phenoxy]phenyl]phenoxy]-5-[4-methyl-3-(trioxidanylsulfanyl)benzoyl]benzenesulfonic acid;2,6-dimethylbenzonitrile;6-[2-methoxy-5-[(4-methylphenoxy)methoxy]phenyl]benzo[c][2,1]benzoxaphosphinine 6-oxide;2-methyl-5-[3-(trioxidanylsulfanyl)phenyl]sulfonylbenzenesulfonic acid (PubChem CID 91087986) has the molecular formula C89H73N2O23PS5 and a molecular weight of 1729.86 g/mol. Its IUPAC name is 2-[4-[4-[2-cyano-3-(4-methylphenoxy)phenoxy]phenyl]phenoxy]-5-[4-methyl-3-(trioxidanylsulfanyl)benzoyl]benzenesulfonic acid;2,6-dimethylbenzonitrile;6-[2-methoxy-5-[(4-methylphenoxy)methoxy]phenyl]benzo[c][2,1]benzoxaphosphinine 6-oxide;2-methyl-5-[3-(trioxidanylsulfanyl)phenyl]sulfonylbenzenesulfonic acid.

Molecular Properties

• Compound Name: 2-[4-[4-[2-cyano-3-(4-methylphenoxy)phenoxy]phenyl]phenoxy]-5-[4-methyl-3-(trioxidanylsulfanyl)benzoyl]benzenesulfonic acid;2,6-dimethylbenzonitrile;6-[2-methoxy-5-[(4-methylphenoxy)methoxy]phenyl]benzo[c][2,1]benzoxaphosphinine 6-oxide;2-methyl-5-[3-(trioxidanylsulfanyl)phenyl]sulfonylbenzenesulfonic acid
• PubChem CID: 91087986
• Molecular Formula: C89H73N2O23PS5
• Molecular Weight: 1729.86 g/mol
• Exact Mass: 1728.29
• IUPAC Name: 2-[4-[4-[2-cyano-3-(4-methylphenoxy)phenoxy]phenyl]phenoxy]-5-[4-methyl-3-(trioxidanylsulfanyl)benzoyl]benzenesulfonic acid;2,6-dimethylbenzonitrile;6-[2-methoxy-5-[(4-methylphenoxy)methoxy]phenyl]benzo[c][2,1]benzoxaphosphinine 6-oxide;2-methyl-5-[3-(trioxidanylsulfanyl)phenyl]sulfonylbenzenesulfonic acid
• SMILES: COc1ccc(OCOc2ccc(C)cc2)cc1P1(=O)Oc2ccccc2-c2ccccc21.Cc1ccc(Oc2cccc(Oc3ccc(-c4ccc(Oc5ccc(C(=O)c6ccc(C)c(SOOO)c6)cc5S(=O)(=O)O)cc4)cc3)c2C#N)cc1.Cc1ccc(S(=O)(=O)c2cccc(SOOO)c2)cc1S(=O)(=O)O.Cc1cccc(C)c1C#N
• InChI: InChI=1S/C40H29NO10S2.C27H23O5P.C13H12O8S3.C9H9N/c1-25-6-15-31(16-7-25)47-35-4-3-5-36(34(35)24-41)48-32-17-10-27(11-18-32)28-12-19-33(20-13-28)49-37-21-14-30(23-39(37)53(44,45)46)40(42)29-9-8-26(2)38(22-29)52-51-50-43;1-19-11-13-20(14-12-19)30-18-31-21-15-16-25(29-2)27(17-21)33(28)26-10-6-4-8-23(26)22-7-3-5-9-24(22)32-33;1-9-5-6-12(8-13(9)24(17,18)19)23(15,16)11-4-2-3-10(7-11)22-21-20-14;1-7-4-3-5-8(2)9(7)6-10/h3-23,43H,1-2H3,(H,44,45,46);3-17H,18H2,1-2H3;2-8,14H,1H3,(H,17,18,19);3-5H,1-2H3
• InChIKey: LYLYGTABXRXPSI-UHFFFAOYSA-N
• XLogP: 20.51
• TPSA: 366.59 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 25
• Rotatable Bonds: 25
• Heavy Atoms: 120
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1729.86
LogP ≤ 5	20.51
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[2-cyano-3-(4-methylphenoxy)phenoxy]phenyl]phenoxy]-5-[4-methyl-3-(trioxidanylsulfanyl)benzoyl]benzenesulfonic acid;2,6-dimethylbenzonitrile;6-[2-methoxy-5-[(4-methylphenoxy)methoxy]phenyl]benzo[c][2,1]benzoxaphosphinine 6-oxide;2-methyl-5-[3-(trioxidanylsulfanyl)phenyl]sulfonylbenzenesulfonic acid?

The IUPAC name of 2-[4-[4-[2-cyano-3-(4-methylphenoxy)phenoxy]phenyl]phenoxy]-5-[4-methyl-3-(trioxidanylsulfanyl)benzoyl]benzenesulfonic acid;2,6-dimethylbenzonitrile;6-[2-methoxy-5-[(4-methylphenoxy)methoxy]phenyl]benzo[c][2,1]benzoxaphosphinine 6-oxide;2-methyl-5-[3-(trioxidanylsulfanyl)phenyl]sulfonylbenzenesulfonic acid (CID 91087986) is 2-[4-[4-[2-cyano-3-(4-methylphenoxy)phenoxy]phenyl]phenoxy]-5-[4-methyl-3-(trioxidanylsulfanyl)benzoyl]benzenesulfonic acid;2,6-dimethylbenzonitrile;6-[2-methoxy-5-[(4-methylphenoxy)methoxy]phenyl]benzo[c][2,1]benzoxaphosphinine 6-oxide;2-methyl-5-[3-(trioxidanylsulfanyl)phenyl]sulfonylbenzenesulfonic acid.

What is the SMILES notation for 2-[4-[4-[2-cyano-3-(4-methylphenoxy)phenoxy]phenyl]phenoxy]-5-[4-methyl-3-(trioxidanylsulfanyl)benzoyl]benzenesulfonic acid;2,6-dimethylbenzonitrile;6-[2-methoxy-5-[(4-methylphenoxy)methoxy]phenyl]benzo[c][2,1]benzoxaphosphinine 6-oxide;2-methyl-5-[3-(trioxidanylsulfanyl)phenyl]sulfonylbenzenesulfonic acid?

The canonical SMILES for 2-[4-[4-[2-cyano-3-(4-methylphenoxy)phenoxy]phenyl]phenoxy]-5-[4-methyl-3-(trioxidanylsulfanyl)benzoyl]benzenesulfonic acid;2,6-dimethylbenzonitrile;6-[2-methoxy-5-[(4-methylphenoxy)methoxy]phenyl]benzo[c][2,1]benzoxaphosphinine 6-oxide;2-methyl-5-[3-(trioxidanylsulfanyl)phenyl]sulfonylbenzenesulfonic acid is COc1ccc(OCOc2ccc(C)cc2)cc1P1(=O)Oc2ccccc2-c2ccccc21.Cc1ccc(Oc2cccc(Oc3ccc(-c4ccc(Oc5ccc(C(=O)c6ccc(C)c(SOOO)c6)cc5S(=O)(=O)O)cc4)cc3)c2C#N)cc1.Cc1ccc(S(=O)(=O)c2cccc(SOOO)c2)cc1S(=O)(=O)O.Cc1cccc(C)c1C#N.

What is the InChIKey of 2-[4-[4-[2-cyano-3-(4-methylphenoxy)phenoxy]phenyl]phenoxy]-5-[4-methyl-3-(trioxidanylsulfanyl)benzoyl]benzenesulfonic acid;2,6-dimethylbenzonitrile;6-[2-methoxy-5-[(4-methylphenoxy)methoxy]phenyl]benzo[c][2,1]benzoxaphosphinine 6-oxide;2-methyl-5-[3-(trioxidanylsulfanyl)phenyl]sulfonylbenzenesulfonic acid?

The InChIKey is LYLYGTABXRXPSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H29NO10S2.C27H23O5P.C13H12O8S3.C9H9N/c1-25-6-15-31(16-7-25)47-35-4-3-5-36(34(35)24-41)48-32-17-10-27(11-18-32)28-12-19-33(20-13-28)49-37-21-14-30(23-39(37)53(44,45)46)40(42)29-9-8-26(2)38(22-29)52-51-50-43;1-19-11-13-20(14-12-19)30-18-31-21-15-16-25(29-2)27(17-21)33(28)26-10-6-4-8-23(26)22-7-3-5-9-24(22)32-33;1-9-5-6-12(8-13(9)24(17,18)19)23(15,16)11-4-2-3-10(7-11)22-21-20-14;1-7-4-3-5-8(2)9(7)6-10/h3-23,43H,1-2H3,(H,44,45,46);3-17H,18H2,1-2H3;2-8,14H,1H3,(H,17,18,19);3-5H,1-2H3.

What are the key properties of 2-[4-[4-[2-cyano-3-(4-methylphenoxy)phenoxy]phenyl]phenoxy]-5-[4-methyl-3-(trioxidanylsulfanyl)benzoyl]benzenesulfonic acid;2,6-dimethylbenzonitrile;6-[2-methoxy-5-[(4-methylphenoxy)methoxy]phenyl]benzo[c][2,1]benzoxaphosphinine 6-oxide;2-methyl-5-[3-(trioxidanylsulfanyl)phenyl]sulfonylbenzenesulfonic acid?

2-[4-[4-[2-cyano-3-(4-methylphenoxy)phenoxy]phenyl]phenoxy]-5-[4-methyl-3-(trioxidanylsulfanyl)benzoyl]benzenesulfonic acid;2,6-dimethylbenzonitrile;6-[2-methoxy-5-[(4-methylphenoxy)methoxy]phenyl]benzo[c][2,1]benzoxaphosphinine 6-oxide;2-methyl-5-[3-(trioxidanylsulfanyl)phenyl]sulfonylbenzenesulfonic acid has a molecular weight of 1729.86 g/mol, XLogP of 20.51, 25 rotatable bonds, 4 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[4-[2-cyano-3-(4-methylphenoxy)phenoxy]phenyl]phenoxy]-5-[4-methyl-3-(trioxidanylsulfanyl)benzoyl]benzenesulfonic acid;2,6-dimethylbenzonitrile;6-[2-methoxy-5-[(4-methylphenoxy)methoxy]phenyl]benzo[c][2,1]benzoxaphosphinine 6-oxide;2-methyl-5-[3-(trioxidanylsulfanyl)phenyl]sulfonylbenzenesulfonic acid is sourced from PubChem (CID 91087986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).