aluminum;bis(5,8-dihydroxy-9,10-dioxoanthracene-2-sulfonic acid);5,8-dioxido-9,10-dioxoanthracene-2-sulfonate

C42H21AlO21S3 — CID 102057252

About aluminum;bis(5,8-dihydroxy-9,10-dioxoanthracene-2-sulfonic acid);5,8-dioxido-9,10-dioxoanthracene-2-sulfonate

aluminum;bis(5,8-dihydroxy-9,10-dioxoanthracene-2-sulfonic acid);5,8-dioxido-9,10-dioxoanthracene-2-sulfonate (PubChem CID 102057252) has the molecular formula C42H21AlO21S3 and a molecular weight of 984.79 g/mol. Its IUPAC name is aluminum;bis(5,8-dihydroxy-9,10-dioxoanthracene-2-sulfonic acid);5,8-dioxido-9,10-dioxoanthracene-2-sulfonate.

Molecular Properties

• Compound Name: aluminum;bis(5,8-dihydroxy-9,10-dioxoanthracene-2-sulfonic acid);5,8-dioxido-9,10-dioxoanthracene-2-sulfonate
• PubChem CID: 102057252
• Molecular Formula: C42H21AlO21S3
• Molecular Weight: 984.79 g/mol
• Exact Mass: 983.96
• IUPAC Name: aluminum;bis(5,8-dihydroxy-9,10-dioxoanthracene-2-sulfonic acid);5,8-dioxido-9,10-dioxoanthracene-2-sulfonate
• SMILES: O=C1c2ccc(S(=O)(=O)O)cc2C(=O)c2c(O)ccc(O)c21.O=C1c2ccc(S(=O)(=O)O)cc2C(=O)c2c(O)ccc(O)c21.O=C1c2ccc(S(=O)(=O)[O-])cc2C(=O)c2c([O-])ccc([O-])c21.[Al+3]
• InChI: InChI=1S/3C14H8O7S.Al/c3*15-9-3-4-10(16)12-11(9)13(17)7-2-1-6(22(19,20)21)5-8(7)14(12)18;/h3*1-5,15-16H,(H,19,20,21);/q;;;+3/p-3
• InChIKey: BJGROFLBXMVRFR-UHFFFAOYSA-K
• XLogP: 1.37
• TPSA: 395.40 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 19
• Rotatable Bonds: 3
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	984.79
LogP ≤ 5	1.37
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of aluminum;bis(5,8-dihydroxy-9,10-dioxoanthracene-2-sulfonic acid);5,8-dioxido-9,10-dioxoanthracene-2-sulfonate?

The IUPAC name of aluminum;bis(5,8-dihydroxy-9,10-dioxoanthracene-2-sulfonic acid);5,8-dioxido-9,10-dioxoanthracene-2-sulfonate (CID 102057252) is aluminum;bis(5,8-dihydroxy-9,10-dioxoanthracene-2-sulfonic acid);5,8-dioxido-9,10-dioxoanthracene-2-sulfonate.

What is the SMILES notation for aluminum;bis(5,8-dihydroxy-9,10-dioxoanthracene-2-sulfonic acid);5,8-dioxido-9,10-dioxoanthracene-2-sulfonate?

The canonical SMILES for aluminum;bis(5,8-dihydroxy-9,10-dioxoanthracene-2-sulfonic acid);5,8-dioxido-9,10-dioxoanthracene-2-sulfonate is O=C1c2ccc(S(=O)(=O)O)cc2C(=O)c2c(O)ccc(O)c21.O=C1c2ccc(S(=O)(=O)O)cc2C(=O)c2c(O)ccc(O)c21.O=C1c2ccc(S(=O)(=O)[O-])cc2C(=O)c2c([O-])ccc([O-])c21.[Al+3].

What is the InChIKey of aluminum;bis(5,8-dihydroxy-9,10-dioxoanthracene-2-sulfonic acid);5,8-dioxido-9,10-dioxoanthracene-2-sulfonate?

The InChIKey is BJGROFLBXMVRFR-UHFFFAOYSA-K. The full InChI is InChI=1S/3C14H8O7S.Al/c3*15-9-3-4-10(16)12-11(9)13(17)7-2-1-6(22(19,20)21)5-8(7)14(12)18;/h3*1-5,15-16H,(H,19,20,21);/q;;;+3/p-3.

What are the key properties of aluminum;bis(5,8-dihydroxy-9,10-dioxoanthracene-2-sulfonic acid);5,8-dioxido-9,10-dioxoanthracene-2-sulfonate?

aluminum;bis(5,8-dihydroxy-9,10-dioxoanthracene-2-sulfonic acid);5,8-dioxido-9,10-dioxoanthracene-2-sulfonate has a molecular weight of 984.79 g/mol, XLogP of 1.37, 3 rotatable bonds, 6 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for aluminum;bis(5,8-dihydroxy-9,10-dioxoanthracene-2-sulfonic acid);5,8-dioxido-9,10-dioxoanthracene-2-sulfonate is sourced from PubChem (CID 102057252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).