3-[5-[3-(4,7-disulfonaphthalene-2-carbonyl)-4-hydroxyphenyl]sulfonyl-2-hydroxybenzoyl]naphthalene-1,6-disulfonic acid

C34H22O18S5 — CID 89107673

About 3-[5-[3-(4,7-disulfonaphthalene-2-carbonyl)-4-hydroxyphenyl]sulfonyl-2-hydroxybenzoyl]naphthalene-1,6-disulfonic acid

3-[5-[3-(4,7-disulfonaphthalene-2-carbonyl)-4-hydroxyphenyl]sulfonyl-2-hydroxybenzoyl]naphthalene-1,6-disulfonic acid (PubChem CID 89107673) has the molecular formula C34H22O18S5 and a molecular weight of 878.87 g/mol. Its IUPAC name is 3-[5-[3-(4,7-disulfonaphthalene-2-carbonyl)-4-hydroxyphenyl]sulfonyl-2-hydroxybenzoyl]naphthalene-1,6-disulfonic acid.

Molecular Properties

• Compound Name: 3-[5-[3-(4,7-disulfonaphthalene-2-carbonyl)-4-hydroxyphenyl]sulfonyl-2-hydroxybenzoyl]naphthalene-1,6-disulfonic acid
• PubChem CID: 89107673
• Molecular Formula: C34H22O18S5
• Molecular Weight: 878.87 g/mol
• Exact Mass: 877.94
• IUPAC Name: 3-[5-[3-(4,7-disulfonaphthalene-2-carbonyl)-4-hydroxyphenyl]sulfonyl-2-hydroxybenzoyl]naphthalene-1,6-disulfonic acid
• SMILES: O=C(c1cc(S(=O)(=O)O)c2ccc(S(=O)(=O)O)cc2c1)c1cc(S(=O)(=O)c2ccc(O)c(C(=O)c3cc(S(=O)(=O)O)c4ccc(S(=O)(=O)O)cc4c3)c2)ccc1O
• InChI: InChI=1S/C34H22O18S5/c35-29-7-3-21(15-27(29)33(37)19-9-17-11-23(54(41,42)43)1-5-25(17)31(13-19)56(47,48)49)53(39,40)22-4-8-30(36)28(16-22)34(38)20-10-18-12-24(55(44,45)46)2-6-26(18)32(14-20)57(50,51)52/h1-16,35-36H,(H,41,42,43)(H,44,45,46)(H,47,48,49)(H,50,51,52)
• InChIKey: WAYJNZKQLSQTBE-UHFFFAOYSA-N
• XLogP: 3.69
• TPSA: 326.22 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 10
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	878.87
LogP ≤ 5	3.69
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[5-[3-(4,7-disulfonaphthalene-2-carbonyl)-4-hydroxyphenyl]sulfonyl-2-hydroxybenzoyl]naphthalene-1,6-disulfonic acid?

The IUPAC name of 3-[5-[3-(4,7-disulfonaphthalene-2-carbonyl)-4-hydroxyphenyl]sulfonyl-2-hydroxybenzoyl]naphthalene-1,6-disulfonic acid (CID 89107673) is 3-[5-[3-(4,7-disulfonaphthalene-2-carbonyl)-4-hydroxyphenyl]sulfonyl-2-hydroxybenzoyl]naphthalene-1,6-disulfonic acid.

What is the SMILES notation for 3-[5-[3-(4,7-disulfonaphthalene-2-carbonyl)-4-hydroxyphenyl]sulfonyl-2-hydroxybenzoyl]naphthalene-1,6-disulfonic acid?

The canonical SMILES for 3-[5-[3-(4,7-disulfonaphthalene-2-carbonyl)-4-hydroxyphenyl]sulfonyl-2-hydroxybenzoyl]naphthalene-1,6-disulfonic acid is O=C(c1cc(S(=O)(=O)O)c2ccc(S(=O)(=O)O)cc2c1)c1cc(S(=O)(=O)c2ccc(O)c(C(=O)c3cc(S(=O)(=O)O)c4ccc(S(=O)(=O)O)cc4c3)c2)ccc1O.

What is the InChIKey of 3-[5-[3-(4,7-disulfonaphthalene-2-carbonyl)-4-hydroxyphenyl]sulfonyl-2-hydroxybenzoyl]naphthalene-1,6-disulfonic acid?

The InChIKey is WAYJNZKQLSQTBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H22O18S5/c35-29-7-3-21(15-27(29)33(37)19-9-17-11-23(54(41,42)43)1-5-25(17)31(13-19)56(47,48)49)53(39,40)22-4-8-30(36)28(16-22)34(38)20-10-18-12-24(55(44,45)46)2-6-26(18)32(14-20)57(50,51)52/h1-16,35-36H,(H,41,42,43)(H,44,45,46)(H,47,48,49)(H,50,51,52).

What are the key properties of 3-[5-[3-(4,7-disulfonaphthalene-2-carbonyl)-4-hydroxyphenyl]sulfonyl-2-hydroxybenzoyl]naphthalene-1,6-disulfonic acid?

3-[5-[3-(4,7-disulfonaphthalene-2-carbonyl)-4-hydroxyphenyl]sulfonyl-2-hydroxybenzoyl]naphthalene-1,6-disulfonic acid has a molecular weight of 878.87 g/mol, XLogP of 3.69, 10 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[3-(4,7-disulfonaphthalene-2-carbonyl)-4-hydroxyphenyl]sulfonyl-2-hydroxybenzoyl]naphthalene-1,6-disulfonic acid is sourced from PubChem (CID 89107673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).