tetrasodium;3-[2-[bis(2-propylsulfanylethyl)-[2-(3-sulfonatopropylsulfanyl)ethyl]silyl]ethylsulfanyl]propane-1-sulfonate;bis(sulfur trioxide)

C20H40Na4O12S8Si — CID 161308275

About tetrasodium;3-[2-[bis(2-propylsulfanylethyl)-[2-(3-sulfonatopropylsulfanyl)ethyl]silyl]ethylsulfanyl]propane-1-sulfonate;bis(sulfur trioxide)

tetrasodium;3-[2-[bis(2-propylsulfanylethyl)-[2-(3-sulfonatopropylsulfanyl)ethyl]silyl]ethylsulfanyl]propane-1-sulfonate;bis(sulfur trioxide) (PubChem CID 161308275) has the molecular formula C20H40Na4O12S8Si and a molecular weight of 849.11 g/mol. Its IUPAC name is tetrasodium;3-[2-[bis(2-propylsulfanylethyl)-[2-(3-sulfonatopropylsulfanyl)ethyl]silyl]ethylsulfanyl]propane-1-sulfonate;bis(sulfur trioxide).

Molecular Properties

• Compound Name: tetrasodium;3-[2-[bis(2-propylsulfanylethyl)-[2-(3-sulfonatopropylsulfanyl)ethyl]silyl]ethylsulfanyl]propane-1-sulfonate;bis(sulfur trioxide)
• PubChem CID: 161308275
• Molecular Formula: C20H40Na4O12S8Si
• Molecular Weight: 849.11 g/mol
• Exact Mass: 847.96
• IUPAC Name: tetrasodium;3-[2-[bis(2-propylsulfanylethyl)-[2-(3-sulfonatopropylsulfanyl)ethyl]silyl]ethylsulfanyl]propane-1-sulfonate;bis(sulfur trioxide)
• SMILES: O=S(=O)=O.O=S(=O)=O.[CH2-]CCSCC[Si](CCSCC[CH2-])(CCSCCCS(=O)(=O)[O-])CCSCCCS(=O)(=O)[O-].[Na+].[Na+].[Na+].[Na+]
• InChI: InChI=1S/C20H42O6S6Si.4Na.2O3S/c1-3-7-27-11-17-33(18-12-28-8-4-2,19-13-29-9-5-15-31(21,22)23)20-14-30-10-6-16-32(24,25)26;;;;;2*1-4(2)3/h1-20H2,(H,21,22,23)(H,24,25,26);;;;;;/q-2;4*+1;;/p-2
• InChIKey: BLXBUBOEAOBZFI-UHFFFAOYSA-L
• XLogP: -9.31
• TPSA: 216.82 Ų
• H-Bond Acceptors: 16
• Rotatable Bonds: 24
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	849.11
LogP ≤ 5	-9.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tetrasodium;3-[2-[bis(2-propylsulfanylethyl)-[2-(3-sulfonatopropylsulfanyl)ethyl]silyl]ethylsulfanyl]propane-1-sulfonate;bis(sulfur trioxide)?

The IUPAC name of tetrasodium;3-[2-[bis(2-propylsulfanylethyl)-[2-(3-sulfonatopropylsulfanyl)ethyl]silyl]ethylsulfanyl]propane-1-sulfonate;bis(sulfur trioxide) (CID 161308275) is tetrasodium;3-[2-[bis(2-propylsulfanylethyl)-[2-(3-sulfonatopropylsulfanyl)ethyl]silyl]ethylsulfanyl]propane-1-sulfonate;bis(sulfur trioxide).

What is the SMILES notation for tetrasodium;3-[2-[bis(2-propylsulfanylethyl)-[2-(3-sulfonatopropylsulfanyl)ethyl]silyl]ethylsulfanyl]propane-1-sulfonate;bis(sulfur trioxide)?

The canonical SMILES for tetrasodium;3-[2-[bis(2-propylsulfanylethyl)-[2-(3-sulfonatopropylsulfanyl)ethyl]silyl]ethylsulfanyl]propane-1-sulfonate;bis(sulfur trioxide) is O=S(=O)=O.O=S(=O)=O.[CH2-]CCSCC[Si](CCSCC[CH2-])(CCSCCCS(=O)(=O)[O-])CCSCCCS(=O)(=O)[O-].[Na+].[Na+].[Na+].[Na+].

What is the InChIKey of tetrasodium;3-[2-[bis(2-propylsulfanylethyl)-[2-(3-sulfonatopropylsulfanyl)ethyl]silyl]ethylsulfanyl]propane-1-sulfonate;bis(sulfur trioxide)?

The InChIKey is BLXBUBOEAOBZFI-UHFFFAOYSA-L. The full InChI is InChI=1S/C20H42O6S6Si.4Na.2O3S/c1-3-7-27-11-17-33(18-12-28-8-4-2,19-13-29-9-5-15-31(21,22)23)20-14-30-10-6-16-32(24,25)26;;;;;2*1-4(2)3/h1-20H2,(H,21,22,23)(H,24,25,26);;;;;;/q-2;4*+1;;/p-2.

What are the key properties of tetrasodium;3-[2-[bis(2-propylsulfanylethyl)-[2-(3-sulfonatopropylsulfanyl)ethyl]silyl]ethylsulfanyl]propane-1-sulfonate;bis(sulfur trioxide)?

tetrasodium;3-[2-[bis(2-propylsulfanylethyl)-[2-(3-sulfonatopropylsulfanyl)ethyl]silyl]ethylsulfanyl]propane-1-sulfonate;bis(sulfur trioxide) has a molecular weight of 849.11 g/mol, XLogP of -9.31, 24 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for tetrasodium;3-[2-[bis(2-propylsulfanylethyl)-[2-(3-sulfonatopropylsulfanyl)ethyl]silyl]ethylsulfanyl]propane-1-sulfonate;bis(sulfur trioxide) is sourced from PubChem (CID 161308275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).