4-[5-(5-hydroxynaphthalen-1-yl)sulfonyloxy-7-sulfonaphthalen-2-yl]sulfonyloxynaphthalene-2,6-disulfonic acid

C30H20O16S5 — CID 88760637

About 4-[5-(5-hydroxynaphthalen-1-yl)sulfonyloxy-7-sulfonaphthalen-2-yl]sulfonyloxynaphthalene-2,6-disulfonic acid

4-[5-(5-hydroxynaphthalen-1-yl)sulfonyloxy-7-sulfonaphthalen-2-yl]sulfonyloxynaphthalene-2,6-disulfonic acid (PubChem CID 88760637) has the molecular formula C30H20O16S5 and a molecular weight of 796.81 g/mol. Its IUPAC name is 4-[5-(5-hydroxynaphthalen-1-yl)sulfonyloxy-7-sulfonaphthalen-2-yl]sulfonyloxynaphthalene-2,6-disulfonic acid.

Molecular Properties

• Compound Name: 4-[5-(5-hydroxynaphthalen-1-yl)sulfonyloxy-7-sulfonaphthalen-2-yl]sulfonyloxynaphthalene-2,6-disulfonic acid
• PubChem CID: 88760637
• Molecular Formula: C30H20O16S5
• Molecular Weight: 796.81 g/mol
• Exact Mass: 795.94
• IUPAC Name: 4-[5-(5-hydroxynaphthalen-1-yl)sulfonyloxy-7-sulfonaphthalen-2-yl]sulfonyloxynaphthalene-2,6-disulfonic acid
• SMILES: O=S(=O)(O)c1cc(OS(=O)(=O)c2ccc3c(OS(=O)(=O)c4cccc5c(O)cccc45)cc(S(=O)(=O)O)cc3c2)c2cc(S(=O)(=O)O)ccc2c1
• InChI: InChI=1S/C30H20O16S5/c31-27-5-1-4-25-24(27)3-2-6-30(25)51(43,44)46-28-15-22(49(38,39)40)13-18-12-20(9-10-23(18)28)50(41,42)45-29-16-21(48(35,36)37)11-17-7-8-19(14-26(17)29)47(32,33)34/h1-16,31H,(H,32,33,34)(H,35,36,37)(H,38,39,40)
• InChIKey: CAPOZRTZSVKDHA-UHFFFAOYSA-N
• XLogP: 4.13
• TPSA: 270.08 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	796.81
LogP ≤ 5	4.13
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'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 4-[5-(5-hydroxynaphthalen-1-yl)sulfonyloxy-7-sulfonaphthalen-2-yl]sulfonyloxynaphthalene-2,6-disulfonic acid?

The IUPAC name of 4-[5-(5-hydroxynaphthalen-1-yl)sulfonyloxy-7-sulfonaphthalen-2-yl]sulfonyloxynaphthalene-2,6-disulfonic acid (CID 88760637) is 4-[5-(5-hydroxynaphthalen-1-yl)sulfonyloxy-7-sulfonaphthalen-2-yl]sulfonyloxynaphthalene-2,6-disulfonic acid.

What is the SMILES notation for 4-[5-(5-hydroxynaphthalen-1-yl)sulfonyloxy-7-sulfonaphthalen-2-yl]sulfonyloxynaphthalene-2,6-disulfonic acid?

The canonical SMILES for 4-[5-(5-hydroxynaphthalen-1-yl)sulfonyloxy-7-sulfonaphthalen-2-yl]sulfonyloxynaphthalene-2,6-disulfonic acid is O=S(=O)(O)c1cc(OS(=O)(=O)c2ccc3c(OS(=O)(=O)c4cccc5c(O)cccc45)cc(S(=O)(=O)O)cc3c2)c2cc(S(=O)(=O)O)ccc2c1.

What is the InChIKey of 4-[5-(5-hydroxynaphthalen-1-yl)sulfonyloxy-7-sulfonaphthalen-2-yl]sulfonyloxynaphthalene-2,6-disulfonic acid?

The InChIKey is CAPOZRTZSVKDHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H20O16S5/c31-27-5-1-4-25-24(27)3-2-6-30(25)51(43,44)46-28-15-22(49(38,39)40)13-18-12-20(9-10-23(18)28)50(41,42)45-29-16-21(48(35,36)37)11-17-7-8-19(14-26(17)29)47(32,33)34/h1-16,31H,(H,32,33,34)(H,35,36,37)(H,38,39,40).

What are the key properties of 4-[5-(5-hydroxynaphthalen-1-yl)sulfonyloxy-7-sulfonaphthalen-2-yl]sulfonyloxynaphthalene-2,6-disulfonic acid?

4-[5-(5-hydroxynaphthalen-1-yl)sulfonyloxy-7-sulfonaphthalen-2-yl]sulfonyloxynaphthalene-2,6-disulfonic acid has a molecular weight of 796.81 g/mol, XLogP of 4.13, 9 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-(5-hydroxynaphthalen-1-yl)sulfonyloxy-7-sulfonaphthalen-2-yl]sulfonyloxynaphthalene-2,6-disulfonic acid is sourced from PubChem (CID 88760637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).