tetrasodium;3-[2-[tris[2-(3-sulfonatopropylsulfanyl)ethyl]silyl]ethylsulfanyl]propane-1-sulfonate

C20H40Na4O12S8Si — CID 102391009

IUPACtetrasodium;3-[2-[tris[2-(3-sulfonatopropylsulfanyl)ethyl]silyl]ethylsulfanyl]propane-1-sulfonate
SMILESO=S(=O)([O-])CCCSCC[Si](CCSCCCS(=O)(=O)[O-])(CCSCCCS(=O)(=O)[O-])CCSCCCS(=O)(=O)[O-].[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/C20H44O12S8Si.4Na/c21-37(22,23)13-1-5-33-9-17-41(18-10-34-6-2-14-38(24,25)26,19-11-35-7-3-15-39(27,28)29)20-12-36-8-4-16-40(30,31)32;;;;/h1-20H2,(H,21,22,23)(H,24,25,26)(H,27,28,29)(H,30,31,32);;;;/q;4*+1/p-4
InChIKeyXJZZWGYVYYFVMQ-UHFFFAOYSA-J
MW849.11 g/mol
LogP-9.87
Rot. Bonds28

About tetrasodium;3-[2-[tris[2-(3-sulfonatopropylsulfanyl)ethyl]silyl]ethylsulfanyl]propane-1-sulfonate

tetrasodium;3-[2-[tris[2-(3-sulfonatopropylsulfanyl)ethyl]silyl]ethylsulfanyl]propane-1-sulfonate (PubChem CID 102391009) has the molecular formula C20H40Na4O12S8Si and a molecular weight of 849.11 g/mol. Its IUPAC name is tetrasodium;3-[2-[tris[2-(3-sulfonatopropylsulfanyl)ethyl]silyl]ethylsulfanyl]propane-1-sulfonate.

Molecular Properties

Compound Nametetrasodium;3-[2-[tris[2-(3-sulfonatopropylsulfanyl)ethyl]silyl]ethylsulfanyl]propane-1-sulfonate
PubChem CID102391009
Molecular FormulaC20H40Na4O12S8Si
Molecular Weight849.11 g/mol
Exact Mass847.96
IUPAC Nametetrasodium;3-[2-[tris[2-(3-sulfonatopropylsulfanyl)ethyl]silyl]ethylsulfanyl]propane-1-sulfonate
SMILESO=S(=O)([O-])CCCSCC[Si](CCSCCCS(=O)(=O)[O-])(CCSCCCS(=O)(=O)[O-])CCSCCCS(=O)(=O)[O-].[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/C20H44O12S8Si.4Na/c21-37(22,23)13-1-5-33-9-17-41(18-10-34-6-2-14-38(24,25)26,19-11-35-7-3-15-39(27,28)29)20-12-36-8-4-16-40(30,31)32;;;;/h1-20H2,(H,21,22,23)(H,24,25,26)(H,27,28,29)(H,30,31,32);;;;/q;4*+1/p-4
InChIKeyXJZZWGYVYYFVMQ-UHFFFAOYSA-J
XLogP-9.87
TPSA228.80 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds28
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500849.11
LogP ≤ 5-9.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tetrasodium;3-[2-[tris[2-(3-sulfonatopropylsulfanyl)ethyl]silyl]ethylsulfanyl]propane-1-sulfonate?
The IUPAC name of tetrasodium;3-[2-[tris[2-(3-sulfonatopropylsulfanyl)ethyl]silyl]ethylsulfanyl]propane-1-sulfonate (CID 102391009) is tetrasodium;3-[2-[tris[2-(3-sulfonatopropylsulfanyl)ethyl]silyl]ethylsulfanyl]propane-1-sulfonate.
What is the SMILES notation for tetrasodium;3-[2-[tris[2-(3-sulfonatopropylsulfanyl)ethyl]silyl]ethylsulfanyl]propane-1-sulfonate?
The canonical SMILES for tetrasodium;3-[2-[tris[2-(3-sulfonatopropylsulfanyl)ethyl]silyl]ethylsulfanyl]propane-1-sulfonate is O=S(=O)([O-])CCCSCC[Si](CCSCCCS(=O)(=O)[O-])(CCSCCCS(=O)(=O)[O-])CCSCCCS(=O)(=O)[O-].[Na+].[Na+].[Na+].[Na+].
What is the InChIKey of tetrasodium;3-[2-[tris[2-(3-sulfonatopropylsulfanyl)ethyl]silyl]ethylsulfanyl]propane-1-sulfonate?
The InChIKey is XJZZWGYVYYFVMQ-UHFFFAOYSA-J. The full InChI is InChI=1S/C20H44O12S8Si.4Na/c21-37(22,23)13-1-5-33-9-17-41(18-10-34-6-2-14-38(24,25)26,19-11-35-7-3-15-39(27,28)29)20-12-36-8-4-16-40(30,31)32;;;;/h1-20H2,(H,21,22,23)(H,24,25,26)(H,27,28,29)(H,30,31,32);;;;/q;4*+1/p-4.
What are the key properties of tetrasodium;3-[2-[tris[2-(3-sulfonatopropylsulfanyl)ethyl]silyl]ethylsulfanyl]propane-1-sulfonate?
tetrasodium;3-[2-[tris[2-(3-sulfonatopropylsulfanyl)ethyl]silyl]ethylsulfanyl]propane-1-sulfonate has a molecular weight of 849.11 g/mol, XLogP of -9.87, 28 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for tetrasodium;3-[2-[tris[2-(3-sulfonatopropylsulfanyl)ethyl]silyl]ethylsulfanyl]propane-1-sulfonate is sourced from PubChem (CID 102391009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).