aluminum;3,4-dimethyl-2-oxidobenzenesulfonate;2,3-dimethyl-6-sulfophenolate;2-hydroxy-3,4-dimethylbenzenesulfonic acid

C24H27AlO12S3 — CID 170846075

About aluminum;3,4-dimethyl-2-oxidobenzenesulfonate;2,3-dimethyl-6-sulfophenolate;2-hydroxy-3,4-dimethylbenzenesulfonic acid

aluminum;3,4-dimethyl-2-oxidobenzenesulfonate;2,3-dimethyl-6-sulfophenolate;2-hydroxy-3,4-dimethylbenzenesulfonic acid (PubChem CID 170846075) has the molecular formula C24H27AlO12S3 and a molecular weight of 630.65 g/mol. Its IUPAC name is aluminum;3,4-dimethyl-2-oxidobenzenesulfonate;2,3-dimethyl-6-sulfophenolate;2-hydroxy-3,4-dimethylbenzenesulfonic acid.

Molecular Properties

• Compound Name: aluminum;3,4-dimethyl-2-oxidobenzenesulfonate;2,3-dimethyl-6-sulfophenolate;2-hydroxy-3,4-dimethylbenzenesulfonic acid
• PubChem CID: 170846075
• Molecular Formula: C24H27AlO12S3
• Molecular Weight: 630.65 g/mol
• Exact Mass: 630.05
• IUPAC Name: aluminum;3,4-dimethyl-2-oxidobenzenesulfonate;2,3-dimethyl-6-sulfophenolate;2-hydroxy-3,4-dimethylbenzenesulfonic acid
• SMILES: Cc1ccc(S(=O)(=O)O)c(O)c1C.Cc1ccc(S(=O)(=O)O)c([O-])c1C.Cc1ccc(S(=O)(=O)[O-])c([O-])c1C.[Al+3]
• InChI: InChI=1S/3C8H10O4S.Al/c3*1-5-3-4-7(13(10,11)12)8(9)6(5)2;/h3*3-4,9H,1-2H3,(H,10,11,12);/q;;;+3/p-3
• InChIKey: NUNLWKLGYPRCHT-UHFFFAOYSA-K
• XLogP: 1.78
• TPSA: 232.29 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 3
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	630.65
LogP ≤ 5	1.78
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of aluminum;3,4-dimethyl-2-oxidobenzenesulfonate;2,3-dimethyl-6-sulfophenolate;2-hydroxy-3,4-dimethylbenzenesulfonic acid?

The IUPAC name of aluminum;3,4-dimethyl-2-oxidobenzenesulfonate;2,3-dimethyl-6-sulfophenolate;2-hydroxy-3,4-dimethylbenzenesulfonic acid (CID 170846075) is aluminum;3,4-dimethyl-2-oxidobenzenesulfonate;2,3-dimethyl-6-sulfophenolate;2-hydroxy-3,4-dimethylbenzenesulfonic acid.

What is the SMILES notation for aluminum;3,4-dimethyl-2-oxidobenzenesulfonate;2,3-dimethyl-6-sulfophenolate;2-hydroxy-3,4-dimethylbenzenesulfonic acid?

The canonical SMILES for aluminum;3,4-dimethyl-2-oxidobenzenesulfonate;2,3-dimethyl-6-sulfophenolate;2-hydroxy-3,4-dimethylbenzenesulfonic acid is Cc1ccc(S(=O)(=O)O)c(O)c1C.Cc1ccc(S(=O)(=O)O)c([O-])c1C.Cc1ccc(S(=O)(=O)[O-])c([O-])c1C.[Al+3].

What is the InChIKey of aluminum;3,4-dimethyl-2-oxidobenzenesulfonate;2,3-dimethyl-6-sulfophenolate;2-hydroxy-3,4-dimethylbenzenesulfonic acid?

The InChIKey is NUNLWKLGYPRCHT-UHFFFAOYSA-K. The full InChI is InChI=1S/3C8H10O4S.Al/c3*1-5-3-4-7(13(10,11)12)8(9)6(5)2;/h3*3-4,9H,1-2H3,(H,10,11,12);/q;;;+3/p-3.

What are the key properties of aluminum;3,4-dimethyl-2-oxidobenzenesulfonate;2,3-dimethyl-6-sulfophenolate;2-hydroxy-3,4-dimethylbenzenesulfonic acid?

aluminum;3,4-dimethyl-2-oxidobenzenesulfonate;2,3-dimethyl-6-sulfophenolate;2-hydroxy-3,4-dimethylbenzenesulfonic acid has a molecular weight of 630.65 g/mol, XLogP of 1.78, 3 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for aluminum;3,4-dimethyl-2-oxidobenzenesulfonate;2,3-dimethyl-6-sulfophenolate;2-hydroxy-3,4-dimethylbenzenesulfonic acid is sourced from PubChem (CID 170846075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).