7-hydroxy-8-[(2-methoxy-6-methyl-5-sulfonaphthalen-1-yl)diazenyl]naphthalene-1,3-disulfonic acid

C22H18N2O11S3 — CID 136880242

About 7-hydroxy-8-[(2-methoxy-6-methyl-5-sulfonaphthalen-1-yl)diazenyl]naphthalene-1,3-disulfonic acid

7-hydroxy-8-[(2-methoxy-6-methyl-5-sulfonaphthalen-1-yl)diazenyl]naphthalene-1,3-disulfonic acid (PubChem CID 136880242) has the molecular formula C22H18N2O11S3 and a molecular weight of 582.59 g/mol. Its IUPAC name is 7-hydroxy-8-[(2-methoxy-6-methyl-5-sulfonaphthalen-1-yl)diazenyl]naphthalene-1,3-disulfonic acid.

Molecular Properties

• Compound Name: 7-hydroxy-8-[(2-methoxy-6-methyl-5-sulfonaphthalen-1-yl)diazenyl]naphthalene-1,3-disulfonic acid
• PubChem CID: 136880242
• Molecular Formula: C22H18N2O11S3
• Molecular Weight: 582.59 g/mol
• Exact Mass: 582.01
• IUPAC Name: 7-hydroxy-8-[(2-methoxy-6-methyl-5-sulfonaphthalen-1-yl)diazenyl]naphthalene-1,3-disulfonic acid
• SMILES: COc1ccc2c(S(=O)(=O)O)c(C)ccc2c1/N=N/c1c(O)ccc2cc(S(=O)(=O)O)cc(S(=O)(=O)O)c12
• InChI: InChI=1S/C22H18N2O11S3/c1-11-3-5-14-15(22(11)38(32,33)34)6-8-17(35-2)20(14)23-24-21-16(25)7-4-12-9-13(36(26,27)28)10-18(19(12)21)37(29,30)31/h3-10,25H,1-2H3,(H,26,27,28)(H,29,30,31)(H,32,33,34)/b24-23+
• InChIKey: MOCYTGUHEYDYIN-WCWDXBQESA-N
• XLogP: 4.17
• TPSA: 217.29 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	582.59
LogP ≤ 5	4.17
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', '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 7-hydroxy-8-[(2-methoxy-6-methyl-5-sulfonaphthalen-1-yl)diazenyl]naphthalene-1,3-disulfonic acid?

The IUPAC name of 7-hydroxy-8-[(2-methoxy-6-methyl-5-sulfonaphthalen-1-yl)diazenyl]naphthalene-1,3-disulfonic acid (CID 136880242) is 7-hydroxy-8-[(2-methoxy-6-methyl-5-sulfonaphthalen-1-yl)diazenyl]naphthalene-1,3-disulfonic acid.

What is the SMILES notation for 7-hydroxy-8-[(2-methoxy-6-methyl-5-sulfonaphthalen-1-yl)diazenyl]naphthalene-1,3-disulfonic acid?

The canonical SMILES for 7-hydroxy-8-[(2-methoxy-6-methyl-5-sulfonaphthalen-1-yl)diazenyl]naphthalene-1,3-disulfonic acid is COc1ccc2c(S(=O)(=O)O)c(C)ccc2c1/N=N/c1c(O)ccc2cc(S(=O)(=O)O)cc(S(=O)(=O)O)c12.

What is the InChIKey of 7-hydroxy-8-[(2-methoxy-6-methyl-5-sulfonaphthalen-1-yl)diazenyl]naphthalene-1,3-disulfonic acid?

The InChIKey is MOCYTGUHEYDYIN-WCWDXBQESA-N. The full InChI is InChI=1S/C22H18N2O11S3/c1-11-3-5-14-15(22(11)38(32,33)34)6-8-17(35-2)20(14)23-24-21-16(25)7-4-12-9-13(36(26,27)28)10-18(19(12)21)37(29,30)31/h3-10,25H,1-2H3,(H,26,27,28)(H,29,30,31)(H,32,33,34)/b24-23+.

What are the key properties of 7-hydroxy-8-[(2-methoxy-6-methyl-5-sulfonaphthalen-1-yl)diazenyl]naphthalene-1,3-disulfonic acid?

7-hydroxy-8-[(2-methoxy-6-methyl-5-sulfonaphthalen-1-yl)diazenyl]naphthalene-1,3-disulfonic acid has a molecular weight of 582.59 g/mol, XLogP of 4.17, 6 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 7-hydroxy-8-[(2-methoxy-6-methyl-5-sulfonaphthalen-1-yl)diazenyl]naphthalene-1,3-disulfonic acid is sourced from PubChem (CID 136880242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).