sodium 1-[3-[4-[hydroxy-bis(4-methylsulfanylphenyl)methyl]phenyl]propanoyloxy]-2,5-dioxopyrrolidine-3-sulfonate

C28H26NNaO8S3 — CID 25178438

About sodium 1-[3-[4-[hydroxy-bis(4-methylsulfanylphenyl)methyl]phenyl]propanoyloxy]-2,5-dioxopyrrolidine-3-sulfonate

sodium 1-[3-[4-[hydroxy-bis(4-methylsulfanylphenyl)methyl]phenyl]propanoyloxy]-2,5-dioxopyrrolidine-3-sulfonate (PubChem CID 25178438) has the molecular formula C28H26NNaO8S3 and a molecular weight of 623.71 g/mol. Its IUPAC name is sodium 1-[3-[4-[hydroxy-bis(4-methylsulfanylphenyl)methyl]phenyl]propanoyloxy]-2,5-dioxopyrrolidine-3-sulfonate.

Molecular Properties

• Compound Name: sodium 1-[3-[4-[hydroxy-bis(4-methylsulfanylphenyl)methyl]phenyl]propanoyloxy]-2,5-dioxopyrrolidine-3-sulfonate
• PubChem CID: 25178438
• Molecular Formula: C28H26NNaO8S3
• Molecular Weight: 623.71 g/mol
• Exact Mass: 623.07
• IUPAC Name: sodium 1-[3-[4-[hydroxy-bis(4-methylsulfanylphenyl)methyl]phenyl]propanoyloxy]-2,5-dioxopyrrolidine-3-sulfonate
• SMILES: CSc1ccc(C(O)(c2ccc(CCC(=O)ON3C(=O)CC(S(=O)(=O)[O-])C3=O)cc2)c2ccc(SC)cc2)cc1.[Na+]
• InChI: InChI=1S/C28H27NO8S3.Na/c1-38-22-12-8-20(9-13-22)28(33,21-10-14-23(39-2)15-11-21)19-6-3-18(4-7-19)5-16-26(31)37-29-25(30)17-24(27(29)32)40(34,35)36;/h3-4,6-15,24,33H,5,16-17H2,1-2H3,(H,34,35,36);/q;+1/p-1
• InChIKey: WWLFTEGHNNGZJI-UHFFFAOYSA-M
• XLogP: 0.48
• TPSA: 141.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	623.71
LogP ≤ 5	0.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of sodium 1-[3-[4-[hydroxy-bis(4-methylsulfanylphenyl)methyl]phenyl]propanoyloxy]-2,5-dioxopyrrolidine-3-sulfonate?

The IUPAC name of sodium 1-[3-[4-[hydroxy-bis(4-methylsulfanylphenyl)methyl]phenyl]propanoyloxy]-2,5-dioxopyrrolidine-3-sulfonate (CID 25178438) is sodium 1-[3-[4-[hydroxy-bis(4-methylsulfanylphenyl)methyl]phenyl]propanoyloxy]-2,5-dioxopyrrolidine-3-sulfonate.

What is the SMILES notation for sodium 1-[3-[4-[hydroxy-bis(4-methylsulfanylphenyl)methyl]phenyl]propanoyloxy]-2,5-dioxopyrrolidine-3-sulfonate?

The canonical SMILES for sodium 1-[3-[4-[hydroxy-bis(4-methylsulfanylphenyl)methyl]phenyl]propanoyloxy]-2,5-dioxopyrrolidine-3-sulfonate is CSc1ccc(C(O)(c2ccc(CCC(=O)ON3C(=O)CC(S(=O)(=O)[O-])C3=O)cc2)c2ccc(SC)cc2)cc1.[Na+].

What is the InChIKey of sodium 1-[3-[4-[hydroxy-bis(4-methylsulfanylphenyl)methyl]phenyl]propanoyloxy]-2,5-dioxopyrrolidine-3-sulfonate?

The InChIKey is WWLFTEGHNNGZJI-UHFFFAOYSA-M. The full InChI is InChI=1S/C28H27NO8S3.Na/c1-38-22-12-8-20(9-13-22)28(33,21-10-14-23(39-2)15-11-21)19-6-3-18(4-7-19)5-16-26(31)37-29-25(30)17-24(27(29)32)40(34,35)36;/h3-4,6-15,24,33H,5,16-17H2,1-2H3,(H,34,35,36);/q;+1/p-1.

What are the key properties of sodium 1-[3-[4-[hydroxy-bis(4-methylsulfanylphenyl)methyl]phenyl]propanoyloxy]-2,5-dioxopyrrolidine-3-sulfonate?

sodium 1-[3-[4-[hydroxy-bis(4-methylsulfanylphenyl)methyl]phenyl]propanoyloxy]-2,5-dioxopyrrolidine-3-sulfonate has a molecular weight of 623.71 g/mol, XLogP of 0.48, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for sodium 1-[3-[4-[hydroxy-bis(4-methylsulfanylphenyl)methyl]phenyl]propanoyloxy]-2,5-dioxopyrrolidine-3-sulfonate is sourced from PubChem (CID 25178438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).