3-hydroxy-7-methoxysulfonyl-4-[(4-sulfonaphthalen-1-yl)diazenyl]naphthalene-2-sulfonic acid

C21H16N2O10S3 — CID 136594043

About 3-hydroxy-7-methoxysulfonyl-4-[(4-sulfonaphthalen-1-yl)diazenyl]naphthalene-2-sulfonic acid

3-hydroxy-7-methoxysulfonyl-4-[(4-sulfonaphthalen-1-yl)diazenyl]naphthalene-2-sulfonic acid (PubChem CID 136594043) has the molecular formula C21H16N2O10S3 and a molecular weight of 552.56 g/mol. Its IUPAC name is 3-hydroxy-7-methoxysulfonyl-4-[(4-sulfonaphthalen-1-yl)diazenyl]naphthalene-2-sulfonic acid.

Molecular Properties

• Compound Name: 3-hydroxy-7-methoxysulfonyl-4-[(4-sulfonaphthalen-1-yl)diazenyl]naphthalene-2-sulfonic acid
• PubChem CID: 136594043
• Molecular Formula: C21H16N2O10S3
• Molecular Weight: 552.56 g/mol
• Exact Mass: 552.00
• IUPAC Name: 3-hydroxy-7-methoxysulfonyl-4-[(4-sulfonaphthalen-1-yl)diazenyl]naphthalene-2-sulfonic acid
• SMILES: COS(=O)(=O)c1ccc2c(/N=N/c3ccc(S(=O)(=O)O)c4ccccc34)c(O)c(S(=O)(=O)O)cc2c1
• InChI: InChI=1S/C21H16N2O10S3/c1-33-36(31,32)13-6-7-14-12(10-13)11-19(35(28,29)30)21(24)20(14)23-22-17-8-9-18(34(25,26)27)16-5-3-2-4-15(16)17/h2-11,24H,1H3,(H,25,26,27)(H,28,29,30)/b23-22+
• InChIKey: ZCYKEDOLMGRYBF-GHVJWSGMSA-N
• XLogP: 3.94
• TPSA: 197.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.56
LogP ≤ 5	3.94
H-Bond Donors ≤ 5	3
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_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-7-methoxysulfonyl-4-[(4-sulfonaphthalen-1-yl)diazenyl]naphthalene-2-sulfonic acid?

The IUPAC name of 3-hydroxy-7-methoxysulfonyl-4-[(4-sulfonaphthalen-1-yl)diazenyl]naphthalene-2-sulfonic acid (CID 136594043) is 3-hydroxy-7-methoxysulfonyl-4-[(4-sulfonaphthalen-1-yl)diazenyl]naphthalene-2-sulfonic acid.

What is the SMILES notation for 3-hydroxy-7-methoxysulfonyl-4-[(4-sulfonaphthalen-1-yl)diazenyl]naphthalene-2-sulfonic acid?

The canonical SMILES for 3-hydroxy-7-methoxysulfonyl-4-[(4-sulfonaphthalen-1-yl)diazenyl]naphthalene-2-sulfonic acid is COS(=O)(=O)c1ccc2c(/N=N/c3ccc(S(=O)(=O)O)c4ccccc34)c(O)c(S(=O)(=O)O)cc2c1.

What is the InChIKey of 3-hydroxy-7-methoxysulfonyl-4-[(4-sulfonaphthalen-1-yl)diazenyl]naphthalene-2-sulfonic acid?

The InChIKey is ZCYKEDOLMGRYBF-GHVJWSGMSA-N. The full InChI is InChI=1S/C21H16N2O10S3/c1-33-36(31,32)13-6-7-14-12(10-13)11-19(35(28,29)30)21(24)20(14)23-22-17-8-9-18(34(25,26)27)16-5-3-2-4-15(16)17/h2-11,24H,1H3,(H,25,26,27)(H,28,29,30)/b23-22+.

What are the key properties of 3-hydroxy-7-methoxysulfonyl-4-[(4-sulfonaphthalen-1-yl)diazenyl]naphthalene-2-sulfonic acid?

3-hydroxy-7-methoxysulfonyl-4-[(4-sulfonaphthalen-1-yl)diazenyl]naphthalene-2-sulfonic acid has a molecular weight of 552.56 g/mol, XLogP of 3.94, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-hydroxy-7-methoxysulfonyl-4-[(4-sulfonaphthalen-1-yl)diazenyl]naphthalene-2-sulfonic acid is sourced from PubChem (CID 136594043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).