3-amino-6-[[2,5-dimethoxy-4-[(2,3,4,5,6-pentafluorophenyl)diazenyl]phenyl]diazenyl]-5-hydroxy-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid

C24H16F5N5O9S2 — CID 135974901

About 3-amino-6-[[2,5-dimethoxy-4-[(2,3,4,5,6-pentafluorophenyl)diazenyl]phenyl]diazenyl]-5-hydroxy-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid

3-amino-6-[[2,5-dimethoxy-4-[(2,3,4,5,6-pentafluorophenyl)diazenyl]phenyl]diazenyl]-5-hydroxy-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid (PubChem CID 135974901) has the molecular formula C24H16F5N5O9S2 and a molecular weight of 677.54 g/mol. Its IUPAC name is 3-amino-6-[[2,5-dimethoxy-4-[(2,3,4,5,6-pentafluorophenyl)diazenyl]phenyl]diazenyl]-5-hydroxy-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid.

Molecular Properties

• Compound Name: 3-amino-6-[[2,5-dimethoxy-4-[(2,3,4,5,6-pentafluorophenyl)diazenyl]phenyl]diazenyl]-5-hydroxy-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid
• PubChem CID: 135974901
• Molecular Formula: C24H16F5N5O9S2
• Molecular Weight: 677.54 g/mol
• Exact Mass: 677.03
• IUPAC Name: 3-amino-6-[[2,5-dimethoxy-4-[(2,3,4,5,6-pentafluorophenyl)diazenyl]phenyl]diazenyl]-5-hydroxy-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid
• SMILES: COc1cc(/N=N/c2c(SOOO)cc3cc(S(=O)(=O)O)c(N)cc3c2O)c(OC)cc1/N=N/c1c(F)c(F)c(F)c(F)c1F
• InChI: InChI=1S/C24H16F5N5O9S2/c1-40-13-7-12(32-34-23-20(28)18(26)17(25)19(27)21(23)29)14(41-2)6-11(13)31-33-22-15(44-43-42-36)3-8-4-16(45(37,38)39)10(30)5-9(8)24(22)35/h3-7,35-36H,30H2,1-2H3,(H,37,38,39)/b33-31+,34-32+
• InChIKey: NQPADHUXLLAPGW-FMWAKIAMSA-N
• XLogP: 7.35
• TPSA: 207.21 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	677.54
LogP ≤ 5	7.35
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-amino-6-[[2,5-dimethoxy-4-[(2,3,4,5,6-pentafluorophenyl)diazenyl]phenyl]diazenyl]-5-hydroxy-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid?

The IUPAC name of 3-amino-6-[[2,5-dimethoxy-4-[(2,3,4,5,6-pentafluorophenyl)diazenyl]phenyl]diazenyl]-5-hydroxy-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid (CID 135974901) is 3-amino-6-[[2,5-dimethoxy-4-[(2,3,4,5,6-pentafluorophenyl)diazenyl]phenyl]diazenyl]-5-hydroxy-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid.

What is the SMILES notation for 3-amino-6-[[2,5-dimethoxy-4-[(2,3,4,5,6-pentafluorophenyl)diazenyl]phenyl]diazenyl]-5-hydroxy-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid?

The canonical SMILES for 3-amino-6-[[2,5-dimethoxy-4-[(2,3,4,5,6-pentafluorophenyl)diazenyl]phenyl]diazenyl]-5-hydroxy-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid is COc1cc(/N=N/c2c(SOOO)cc3cc(S(=O)(=O)O)c(N)cc3c2O)c(OC)cc1/N=N/c1c(F)c(F)c(F)c(F)c1F.

What is the InChIKey of 3-amino-6-[[2,5-dimethoxy-4-[(2,3,4,5,6-pentafluorophenyl)diazenyl]phenyl]diazenyl]-5-hydroxy-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid?

The InChIKey is NQPADHUXLLAPGW-FMWAKIAMSA-N. The full InChI is InChI=1S/C24H16F5N5O9S2/c1-40-13-7-12(32-34-23-20(28)18(26)17(25)19(27)21(23)29)14(41-2)6-11(13)31-33-22-15(44-43-42-36)3-8-4-16(45(37,38)39)10(30)5-9(8)24(22)35/h3-7,35-36H,30H2,1-2H3,(H,37,38,39)/b33-31+,34-32+.

What are the key properties of 3-amino-6-[[2,5-dimethoxy-4-[(2,3,4,5,6-pentafluorophenyl)diazenyl]phenyl]diazenyl]-5-hydroxy-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid?

3-amino-6-[[2,5-dimethoxy-4-[(2,3,4,5,6-pentafluorophenyl)diazenyl]phenyl]diazenyl]-5-hydroxy-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid has a molecular weight of 677.54 g/mol, XLogP of 7.35, 10 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 3-amino-6-[[2,5-dimethoxy-4-[(2,3,4,5,6-pentafluorophenyl)diazenyl]phenyl]diazenyl]-5-hydroxy-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid is sourced from PubChem (CID 135974901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).