2-[(1-hydroxy-4-sulfonaphthalen-2-yl)diazenyl]-5-[(5-sulfino-2-sulfophenyl)diazenyl]benzoic acid

C23H16N4O11S3 — CID 136613898

About 2-[(1-hydroxy-4-sulfonaphthalen-2-yl)diazenyl]-5-[(5-sulfino-2-sulfophenyl)diazenyl]benzoic acid

2-[(1-hydroxy-4-sulfonaphthalen-2-yl)diazenyl]-5-[(5-sulfino-2-sulfophenyl)diazenyl]benzoic acid (PubChem CID 136613898) has the molecular formula C23H16N4O11S3 and a molecular weight of 620.60 g/mol. Its IUPAC name is 2-[(1-hydroxy-4-sulfonaphthalen-2-yl)diazenyl]-5-[(5-sulfino-2-sulfophenyl)diazenyl]benzoic acid.

Molecular Properties

• Compound Name: 2-[(1-hydroxy-4-sulfonaphthalen-2-yl)diazenyl]-5-[(5-sulfino-2-sulfophenyl)diazenyl]benzoic acid
• PubChem CID: 136613898
• Molecular Formula: C23H16N4O11S3
• Molecular Weight: 620.60 g/mol
• Exact Mass: 620.00
• IUPAC Name: 2-[(1-hydroxy-4-sulfonaphthalen-2-yl)diazenyl]-5-[(5-sulfino-2-sulfophenyl)diazenyl]benzoic acid
• SMILES: O=C(O)c1cc(/N=N/c2cc(S(=O)O)ccc2S(=O)(=O)O)ccc1/N=N/c1cc(S(=O)(=O)O)c2ccccc2c1O
• InChI: InChI=1S/C23H16N4O11S3/c28-22-15-4-2-1-3-14(15)21(41(36,37)38)11-19(22)27-25-17-7-5-12(9-16(17)23(29)30)24-26-18-10-13(39(31)32)6-8-20(18)40(33,34)35/h1-11,28H,(H,29,30)(H,31,32)(H,33,34,35)(H,36,37,38)/b26-24+,27-25+
• InChIKey: UCGSHODWMULDAQ-OWUYFMIJSA-N
• XLogP: 5.15
• TPSA: 253.01 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	620.60
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(1-hydroxy-4-sulfonaphthalen-2-yl)diazenyl]-5-[(5-sulfino-2-sulfophenyl)diazenyl]benzoic acid?

The IUPAC name of 2-[(1-hydroxy-4-sulfonaphthalen-2-yl)diazenyl]-5-[(5-sulfino-2-sulfophenyl)diazenyl]benzoic acid (CID 136613898) is 2-[(1-hydroxy-4-sulfonaphthalen-2-yl)diazenyl]-5-[(5-sulfino-2-sulfophenyl)diazenyl]benzoic acid.

What is the SMILES notation for 2-[(1-hydroxy-4-sulfonaphthalen-2-yl)diazenyl]-5-[(5-sulfino-2-sulfophenyl)diazenyl]benzoic acid?

The canonical SMILES for 2-[(1-hydroxy-4-sulfonaphthalen-2-yl)diazenyl]-5-[(5-sulfino-2-sulfophenyl)diazenyl]benzoic acid is O=C(O)c1cc(/N=N/c2cc(S(=O)O)ccc2S(=O)(=O)O)ccc1/N=N/c1cc(S(=O)(=O)O)c2ccccc2c1O.

What is the InChIKey of 2-[(1-hydroxy-4-sulfonaphthalen-2-yl)diazenyl]-5-[(5-sulfino-2-sulfophenyl)diazenyl]benzoic acid?

The InChIKey is UCGSHODWMULDAQ-OWUYFMIJSA-N. The full InChI is InChI=1S/C23H16N4O11S3/c28-22-15-4-2-1-3-14(15)21(41(36,37)38)11-19(22)27-25-17-7-5-12(9-16(17)23(29)30)24-26-18-10-13(39(31)32)6-8-20(18)40(33,34)35/h1-11,28H,(H,29,30)(H,31,32)(H,33,34,35)(H,36,37,38)/b26-24+,27-25+.

What are the key properties of 2-[(1-hydroxy-4-sulfonaphthalen-2-yl)diazenyl]-5-[(5-sulfino-2-sulfophenyl)diazenyl]benzoic acid?

2-[(1-hydroxy-4-sulfonaphthalen-2-yl)diazenyl]-5-[(5-sulfino-2-sulfophenyl)diazenyl]benzoic acid has a molecular weight of 620.60 g/mol, XLogP of 5.15, 8 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1-hydroxy-4-sulfonaphthalen-2-yl)diazenyl]-5-[(5-sulfino-2-sulfophenyl)diazenyl]benzoic acid is sourced from PubChem (CID 136613898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).