4-hydroxy-5-[3-(2-hydroxyethylsulfonyl)anilino]-3-[(2-sulfophenyl)diazenyl]naphthalene-2,7-disulfonic acid

C24H21N3O13S4 — CID 136835097

About 4-hydroxy-5-[3-(2-hydroxyethylsulfonyl)anilino]-3-[(2-sulfophenyl)diazenyl]naphthalene-2,7-disulfonic acid

4-hydroxy-5-[3-(2-hydroxyethylsulfonyl)anilino]-3-[(2-sulfophenyl)diazenyl]naphthalene-2,7-disulfonic acid (PubChem CID 136835097) has the molecular formula C24H21N3O13S4 and a molecular weight of 687.71 g/mol. Its IUPAC name is 4-hydroxy-5-[3-(2-hydroxyethylsulfonyl)anilino]-3-[(2-sulfophenyl)diazenyl]naphthalene-2,7-disulfonic acid.

Molecular Properties

• Compound Name: 4-hydroxy-5-[3-(2-hydroxyethylsulfonyl)anilino]-3-[(2-sulfophenyl)diazenyl]naphthalene-2,7-disulfonic acid
• PubChem CID: 136835097
• Molecular Formula: C24H21N3O13S4
• Molecular Weight: 687.71 g/mol
• Exact Mass: 687.00
• IUPAC Name: 4-hydroxy-5-[3-(2-hydroxyethylsulfonyl)anilino]-3-[(2-sulfophenyl)diazenyl]naphthalene-2,7-disulfonic acid
• SMILES: O=S(=O)(O)c1cc(Nc2cccc(S(=O)(=O)CCO)c2)c2c(O)c(/N=N/c3ccccc3S(=O)(=O)O)c(S(=O)(=O)O)cc2c1
• InChI: InChI=1S/C24H21N3O13S4/c28-8-9-41(30,31)16-5-3-4-15(12-16)25-19-13-17(42(32,33)34)10-14-11-21(44(38,39)40)23(24(29)22(14)19)27-26-18-6-1-2-7-20(18)43(35,36)37/h1-7,10-13,25,28-29H,8-9H2,(H,32,33,34)(H,35,36,37)(H,38,39,40)/b27-26+
• InChIKey: UVWNCNBSHAQTRA-CYYJNZCTSA-N
• XLogP: 3.21
• TPSA: 274.46 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	687.71
LogP ≤ 5	3.21
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	13

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 4-hydroxy-5-[3-(2-hydroxyethylsulfonyl)anilino]-3-[(2-sulfophenyl)diazenyl]naphthalene-2,7-disulfonic acid?

The IUPAC name of 4-hydroxy-5-[3-(2-hydroxyethylsulfonyl)anilino]-3-[(2-sulfophenyl)diazenyl]naphthalene-2,7-disulfonic acid (CID 136835097) is 4-hydroxy-5-[3-(2-hydroxyethylsulfonyl)anilino]-3-[(2-sulfophenyl)diazenyl]naphthalene-2,7-disulfonic acid.

What is the SMILES notation for 4-hydroxy-5-[3-(2-hydroxyethylsulfonyl)anilino]-3-[(2-sulfophenyl)diazenyl]naphthalene-2,7-disulfonic acid?

The canonical SMILES for 4-hydroxy-5-[3-(2-hydroxyethylsulfonyl)anilino]-3-[(2-sulfophenyl)diazenyl]naphthalene-2,7-disulfonic acid is O=S(=O)(O)c1cc(Nc2cccc(S(=O)(=O)CCO)c2)c2c(O)c(/N=N/c3ccccc3S(=O)(=O)O)c(S(=O)(=O)O)cc2c1.

What is the InChIKey of 4-hydroxy-5-[3-(2-hydroxyethylsulfonyl)anilino]-3-[(2-sulfophenyl)diazenyl]naphthalene-2,7-disulfonic acid?

The InChIKey is UVWNCNBSHAQTRA-CYYJNZCTSA-N. The full InChI is InChI=1S/C24H21N3O13S4/c28-8-9-41(30,31)16-5-3-4-15(12-16)25-19-13-17(42(32,33)34)10-14-11-21(44(38,39)40)23(24(29)22(14)19)27-26-18-6-1-2-7-20(18)43(35,36)37/h1-7,10-13,25,28-29H,8-9H2,(H,32,33,34)(H,35,36,37)(H,38,39,40)/b27-26+.

What are the key properties of 4-hydroxy-5-[3-(2-hydroxyethylsulfonyl)anilino]-3-[(2-sulfophenyl)diazenyl]naphthalene-2,7-disulfonic acid?

4-hydroxy-5-[3-(2-hydroxyethylsulfonyl)anilino]-3-[(2-sulfophenyl)diazenyl]naphthalene-2,7-disulfonic acid has a molecular weight of 687.71 g/mol, XLogP of 3.21, 10 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 4-hydroxy-5-[3-(2-hydroxyethylsulfonyl)anilino]-3-[(2-sulfophenyl)diazenyl]naphthalene-2,7-disulfonic acid is sourced from PubChem (CID 136835097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).