2-[3-(3-methoxysulfonyl-2,4,6-trimethylphenyl)imino-6-[2,4,6-trimethyl-3-(sulfomethyl)anilino]xanthen-9-yl]benzenesulfonic acid

C39H38N2O10S3 — CID 159580323

About 2-[3-(3-methoxysulfonyl-2,4,6-trimethylphenyl)imino-6-[2,4,6-trimethyl-3-(sulfomethyl)anilino]xanthen-9-yl]benzenesulfonic acid

2-[3-(3-methoxysulfonyl-2,4,6-trimethylphenyl)imino-6-[2,4,6-trimethyl-3-(sulfomethyl)anilino]xanthen-9-yl]benzenesulfonic acid (PubChem CID 159580323) has the molecular formula C39H38N2O10S3 and a molecular weight of 790.94 g/mol. Its IUPAC name is 2-[3-(3-methoxysulfonyl-2,4,6-trimethylphenyl)imino-6-[2,4,6-trimethyl-3-(sulfomethyl)anilino]xanthen-9-yl]benzenesulfonic acid.

Molecular Properties

• Compound Name: 2-[3-(3-methoxysulfonyl-2,4,6-trimethylphenyl)imino-6-[2,4,6-trimethyl-3-(sulfomethyl)anilino]xanthen-9-yl]benzenesulfonic acid
• PubChem CID: 159580323
• Molecular Formula: C39H38N2O10S3
• Molecular Weight: 790.94 g/mol
• Exact Mass: 790.17
• IUPAC Name: 2-[3-(3-methoxysulfonyl-2,4,6-trimethylphenyl)imino-6-[2,4,6-trimethyl-3-(sulfomethyl)anilino]xanthen-9-yl]benzenesulfonic acid
• SMILES: COS(=O)(=O)c1c(C)cc(C)c(/N=c2\ccc3c(-c4ccccc4S(=O)(=O)O)c4ccc(Nc5c(C)cc(C)c(CS(=O)(=O)O)c5C)cc4oc-3c2)c1C
• InChI: InChI=1S/C39H38N2O10S3/c1-21-16-22(2)37(25(5)32(21)20-52(42,43)44)40-27-12-14-29-33(18-27)51-34-19-28(41-38-23(3)17-24(4)39(26(38)6)54(48,49)50-7)13-15-30(34)36(29)31-10-8-9-11-35(31)53(45,46)47/h8-19,40H,20H2,1-7H3,(H,42,43,44)(H,45,46,47)/b41-28+
• InChIKey: GLKDQRAHMJVTAK-SISPBFPDSA-N
• XLogP: 8.00
• TPSA: 189.64 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	790.94
LogP ≤ 5	8.00
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'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 2-[3-(3-methoxysulfonyl-2,4,6-trimethylphenyl)imino-6-[2,4,6-trimethyl-3-(sulfomethyl)anilino]xanthen-9-yl]benzenesulfonic acid?

The IUPAC name of 2-[3-(3-methoxysulfonyl-2,4,6-trimethylphenyl)imino-6-[2,4,6-trimethyl-3-(sulfomethyl)anilino]xanthen-9-yl]benzenesulfonic acid (CID 159580323) is 2-[3-(3-methoxysulfonyl-2,4,6-trimethylphenyl)imino-6-[2,4,6-trimethyl-3-(sulfomethyl)anilino]xanthen-9-yl]benzenesulfonic acid.

What is the SMILES notation for 2-[3-(3-methoxysulfonyl-2,4,6-trimethylphenyl)imino-6-[2,4,6-trimethyl-3-(sulfomethyl)anilino]xanthen-9-yl]benzenesulfonic acid?

The canonical SMILES for 2-[3-(3-methoxysulfonyl-2,4,6-trimethylphenyl)imino-6-[2,4,6-trimethyl-3-(sulfomethyl)anilino]xanthen-9-yl]benzenesulfonic acid is COS(=O)(=O)c1c(C)cc(C)c(/N=c2\ccc3c(-c4ccccc4S(=O)(=O)O)c4ccc(Nc5c(C)cc(C)c(CS(=O)(=O)O)c5C)cc4oc-3c2)c1C.

What is the InChIKey of 2-[3-(3-methoxysulfonyl-2,4,6-trimethylphenyl)imino-6-[2,4,6-trimethyl-3-(sulfomethyl)anilino]xanthen-9-yl]benzenesulfonic acid?

The InChIKey is GLKDQRAHMJVTAK-SISPBFPDSA-N. The full InChI is InChI=1S/C39H38N2O10S3/c1-21-16-22(2)37(25(5)32(21)20-52(42,43)44)40-27-12-14-29-33(18-27)51-34-19-28(41-38-23(3)17-24(4)39(26(38)6)54(48,49)50-7)13-15-30(34)36(29)31-10-8-9-11-35(31)53(45,46)47/h8-19,40H,20H2,1-7H3,(H,42,43,44)(H,45,46,47)/b41-28+.

What are the key properties of 2-[3-(3-methoxysulfonyl-2,4,6-trimethylphenyl)imino-6-[2,4,6-trimethyl-3-(sulfomethyl)anilino]xanthen-9-yl]benzenesulfonic acid?

2-[3-(3-methoxysulfonyl-2,4,6-trimethylphenyl)imino-6-[2,4,6-trimethyl-3-(sulfomethyl)anilino]xanthen-9-yl]benzenesulfonic acid has a molecular weight of 790.94 g/mol, XLogP of 8.00, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(3-methoxysulfonyl-2,4,6-trimethylphenyl)imino-6-[2,4,6-trimethyl-3-(sulfomethyl)anilino]xanthen-9-yl]benzenesulfonic acid is sourced from PubChem (CID 159580323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).