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

C66H52NO16PS5 — CID 160986511

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

2-[4-[4-(2-cyano-3-methylphenoxy)phenyl]sulfanylphenoxy]-5-[4-methyl-3-(trioxidanylsulfanyl)phenyl]sulfonylbenzenesulfonic acid;6-[2-methoxy-5-[[4-(4-methoxyphenyl)sulfanylphenoxy]methoxy]phenyl]benzo[c][2,1]benzoxaphosphinine 6-oxide (PubChem CID 160986511) has the molecular formula C66H52NO16PS5 and a molecular weight of 1306.44 g/mol. Its IUPAC name is 2-[4-[4-(2-cyano-3-methylphenoxy)phenyl]sulfanylphenoxy]-5-[4-methyl-3-(trioxidanylsulfanyl)phenyl]sulfonylbenzenesulfonic acid;6-[2-methoxy-5-[[4-(4-methoxyphenyl)sulfanylphenoxy]methoxy]phenyl]benzo[c][2,1]benzoxaphosphinine 6-oxide.

Molecular Properties

• Compound Name: 2-[4-[4-(2-cyano-3-methylphenoxy)phenyl]sulfanylphenoxy]-5-[4-methyl-3-(trioxidanylsulfanyl)phenyl]sulfonylbenzenesulfonic acid;6-[2-methoxy-5-[[4-(4-methoxyphenyl)sulfanylphenoxy]methoxy]phenyl]benzo[c][2,1]benzoxaphosphinine 6-oxide
• PubChem CID: 160986511
• Molecular Formula: C66H52NO16PS5
• Molecular Weight: 1306.44 g/mol
• Exact Mass: 1305.16
• IUPAC Name: 2-[4-[4-(2-cyano-3-methylphenoxy)phenyl]sulfanylphenoxy]-5-[4-methyl-3-(trioxidanylsulfanyl)phenyl]sulfonylbenzenesulfonic acid;6-[2-methoxy-5-[[4-(4-methoxyphenyl)sulfanylphenoxy]methoxy]phenyl]benzo[c][2,1]benzoxaphosphinine 6-oxide
• SMILES: COc1ccc(Sc2ccc(OCOc3ccc(OC)c(P4(=O)Oc5ccccc5-c5ccccc54)c3)cc2)cc1.Cc1ccc(S(=O)(=O)c2ccc(Oc3ccc(Sc4ccc(Oc5cccc(C)c5C#N)cc4)cc3)c(S(=O)(=O)O)c2)cc1SOOO
• InChI: InChI=1S/C33H25NO10S4.C33H27O6PS/c1-21-4-3-5-30(29(21)20-34)41-23-7-11-25(12-8-23)45-26-13-9-24(10-14-26)42-31-17-16-28(19-33(31)48(38,39)40)47(36,37)27-15-6-22(2)32(18-27)46-44-43-35;1-35-23-11-16-26(17-12-23)41-27-18-13-24(14-19-27)37-22-38-25-15-20-31(36-2)33(21-25)40(34)32-10-6-4-8-29(32)28-7-3-5-9-30(28)39-40/h3-19,35H,1-2H3,(H,38,39,40);3-21H,22H2,1-2H3
• InChIKey: TUAXNFPIZPJDKT-UHFFFAOYSA-N
• XLogP: 15.98
• TPSA: 232.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 19
• Rotatable Bonds: 21
• Heavy Atoms: 89
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1306.44
LogP ≤ 5	15.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	19

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-methylphenoxy)phenyl]sulfanylphenoxy]-5-[4-methyl-3-(trioxidanylsulfanyl)phenyl]sulfonylbenzenesulfonic acid;6-[2-methoxy-5-[[4-(4-methoxyphenyl)sulfanylphenoxy]methoxy]phenyl]benzo[c][2,1]benzoxaphosphinine 6-oxide?

The IUPAC name of 2-[4-[4-(2-cyano-3-methylphenoxy)phenyl]sulfanylphenoxy]-5-[4-methyl-3-(trioxidanylsulfanyl)phenyl]sulfonylbenzenesulfonic acid;6-[2-methoxy-5-[[4-(4-methoxyphenyl)sulfanylphenoxy]methoxy]phenyl]benzo[c][2,1]benzoxaphosphinine 6-oxide (CID 160986511) is 2-[4-[4-(2-cyano-3-methylphenoxy)phenyl]sulfanylphenoxy]-5-[4-methyl-3-(trioxidanylsulfanyl)phenyl]sulfonylbenzenesulfonic acid;6-[2-methoxy-5-[[4-(4-methoxyphenyl)sulfanylphenoxy]methoxy]phenyl]benzo[c][2,1]benzoxaphosphinine 6-oxide.

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

The canonical SMILES for 2-[4-[4-(2-cyano-3-methylphenoxy)phenyl]sulfanylphenoxy]-5-[4-methyl-3-(trioxidanylsulfanyl)phenyl]sulfonylbenzenesulfonic acid;6-[2-methoxy-5-[[4-(4-methoxyphenyl)sulfanylphenoxy]methoxy]phenyl]benzo[c][2,1]benzoxaphosphinine 6-oxide is COc1ccc(Sc2ccc(OCOc3ccc(OC)c(P4(=O)Oc5ccccc5-c5ccccc54)c3)cc2)cc1.Cc1ccc(S(=O)(=O)c2ccc(Oc3ccc(Sc4ccc(Oc5cccc(C)c5C#N)cc4)cc3)c(S(=O)(=O)O)c2)cc1SOOO.

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

The InChIKey is TUAXNFPIZPJDKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H25NO10S4.C33H27O6PS/c1-21-4-3-5-30(29(21)20-34)41-23-7-11-25(12-8-23)45-26-13-9-24(10-14-26)42-31-17-16-28(19-33(31)48(38,39)40)47(36,37)27-15-6-22(2)32(18-27)46-44-43-35;1-35-23-11-16-26(17-12-23)41-27-18-13-24(14-19-27)37-22-38-25-15-20-31(36-2)33(21-25)40(34)32-10-6-4-8-29(32)28-7-3-5-9-30(28)39-40/h3-19,35H,1-2H3,(H,38,39,40);3-21H,22H2,1-2H3.

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

2-[4-[4-(2-cyano-3-methylphenoxy)phenyl]sulfanylphenoxy]-5-[4-methyl-3-(trioxidanylsulfanyl)phenyl]sulfonylbenzenesulfonic acid;6-[2-methoxy-5-[[4-(4-methoxyphenyl)sulfanylphenoxy]methoxy]phenyl]benzo[c][2,1]benzoxaphosphinine 6-oxide has a molecular weight of 1306.44 g/mol, XLogP of 15.98, 21 rotatable bonds, 2 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[4-(2-cyano-3-methylphenoxy)phenyl]sulfanylphenoxy]-5-[4-methyl-3-(trioxidanylsulfanyl)phenyl]sulfonylbenzenesulfonic acid;6-[2-methoxy-5-[[4-(4-methoxyphenyl)sulfanylphenoxy]methoxy]phenyl]benzo[c][2,1]benzoxaphosphinine 6-oxide is sourced from PubChem (CID 160986511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).