disodium bis((2S,3R)-3-(2-carboxyethylsulfanyl)-2-hydroxy-3-[2-(8-phenyloctyl)phenyl]propanoate)

C52H66Na2O10S2 — CID 139612522

About disodium bis((2S,3R)-3-(2-carboxyethylsulfanyl)-2-hydroxy-3-[2-(8-phenyloctyl)phenyl]propanoate)

disodium bis((2S,3R)-3-(2-carboxyethylsulfanyl)-2-hydroxy-3-[2-(8-phenyloctyl)phenyl]propanoate) (PubChem CID 139612522) has the molecular formula C52H66Na2O10S2 and a molecular weight of 961.20 g/mol. Its IUPAC name is disodium bis((2S,3R)-3-(2-carboxyethylsulfanyl)-2-hydroxy-3-[2-(8-phenyloctyl)phenyl]propanoate).

Molecular Properties

• Compound Name: disodium bis((2S,3R)-3-(2-carboxyethylsulfanyl)-2-hydroxy-3-[2-(8-phenyloctyl)phenyl]propanoate)
• PubChem CID: 139612522
• Molecular Formula: C52H66Na2O10S2
• Molecular Weight: 961.20 g/mol
• Exact Mass: 960.39
• IUPAC Name: disodium bis((2S,3R)-3-(2-carboxyethylsulfanyl)-2-hydroxy-3-[2-(8-phenyloctyl)phenyl]propanoate)
• SMILES: O=C(O)CCS[C@H](c1ccccc1CCCCCCCCc1ccccc1)[C@@H](O)C(=O)[O-].O=C(O)CCS[C@H](c1ccccc1CCCCCCCCc1ccccc1)[C@@H](O)C(=O)[O-].[Na+].[Na+]
• InChI: InChI=1S/2C26H34O5S.2Na/c2*27-23(28)18-19-32-25(24(29)26(30)31)22-17-11-10-16-21(22)15-9-4-2-1-3-6-12-20-13-7-5-8-14-20;;/h2*5,7-8,10-11,13-14,16-17,24-25,29H,1-4,6,9,12,15,18-19H2,(H,27,28)(H,30,31);;/q;;2*+1/p-2/t2*24-,25-;;/m11../s1
• InChIKey: GACLHGKATUCISY-WYKFLKLUSA-L
• XLogP: 2.35
• TPSA: 195.32 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 32
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	961.20
LogP ≤ 5	2.35
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of disodium bis((2S,3R)-3-(2-carboxyethylsulfanyl)-2-hydroxy-3-[2-(8-phenyloctyl)phenyl]propanoate)?

The IUPAC name of disodium bis((2S,3R)-3-(2-carboxyethylsulfanyl)-2-hydroxy-3-[2-(8-phenyloctyl)phenyl]propanoate) (CID 139612522) is disodium bis((2S,3R)-3-(2-carboxyethylsulfanyl)-2-hydroxy-3-[2-(8-phenyloctyl)phenyl]propanoate).

What is the SMILES notation for disodium bis((2S,3R)-3-(2-carboxyethylsulfanyl)-2-hydroxy-3-[2-(8-phenyloctyl)phenyl]propanoate)?

The canonical SMILES for disodium bis((2S,3R)-3-(2-carboxyethylsulfanyl)-2-hydroxy-3-[2-(8-phenyloctyl)phenyl]propanoate) is O=C(O)CCS[C@H](c1ccccc1CCCCCCCCc1ccccc1)[C@@H](O)C(=O)[O-].O=C(O)CCS[C@H](c1ccccc1CCCCCCCCc1ccccc1)[C@@H](O)C(=O)[O-].[Na+].[Na+].

What is the InChIKey of disodium bis((2S,3R)-3-(2-carboxyethylsulfanyl)-2-hydroxy-3-[2-(8-phenyloctyl)phenyl]propanoate)?

The InChIKey is GACLHGKATUCISY-WYKFLKLUSA-L. The full InChI is InChI=1S/2C26H34O5S.2Na/c2*27-23(28)18-19-32-25(24(29)26(30)31)22-17-11-10-16-21(22)15-9-4-2-1-3-6-12-20-13-7-5-8-14-20;;/h2*5,7-8,10-11,13-14,16-17,24-25,29H,1-4,6,9,12,15,18-19H2,(H,27,28)(H,30,31);;/q;;2*+1/p-2/t2*24-,25-;;/m11../s1.

What are the key properties of disodium bis((2S,3R)-3-(2-carboxyethylsulfanyl)-2-hydroxy-3-[2-(8-phenyloctyl)phenyl]propanoate)?

disodium bis((2S,3R)-3-(2-carboxyethylsulfanyl)-2-hydroxy-3-[2-(8-phenyloctyl)phenyl]propanoate) has a molecular weight of 961.20 g/mol, XLogP of 2.35, 32 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for disodium bis((2S,3R)-3-(2-carboxyethylsulfanyl)-2-hydroxy-3-[2-(8-phenyloctyl)phenyl]propanoate) is sourced from PubChem (CID 139612522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).