3-[2-[tris[2-(3-sulfopropylsulfanyl)ethyl]silyl]ethylsulfanyl]propane-1-sulfonic acid

C20H44O12S8Si — CID 102391010

IUPAC3-[2-[tris[2-(3-sulfopropylsulfanyl)ethyl]silyl]ethylsulfanyl]propane-1-sulfonic acid
SMILESO=S(=O)(O)CCCSCC[Si](CCSCCCS(=O)(=O)O)(CCSCCCS(=O)(=O)O)CCSCCCS(=O)(=O)O
InChIInChI=1S/C20H44O12S8Si/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)
InChIKeyYVOYUNNFJQEQSY-UHFFFAOYSA-N
MW761.18 g/mol
LogP3.48
Rot. Bonds28

About 3-[2-[tris[2-(3-sulfopropylsulfanyl)ethyl]silyl]ethylsulfanyl]propane-1-sulfonic acid

3-[2-[tris[2-(3-sulfopropylsulfanyl)ethyl]silyl]ethylsulfanyl]propane-1-sulfonic acid (PubChem CID 102391010) has the molecular formula C20H44O12S8Si and a molecular weight of 761.18 g/mol. Its IUPAC name is 3-[2-[tris[2-(3-sulfopropylsulfanyl)ethyl]silyl]ethylsulfanyl]propane-1-sulfonic acid.

Molecular Properties

Compound Name3-[2-[tris[2-(3-sulfopropylsulfanyl)ethyl]silyl]ethylsulfanyl]propane-1-sulfonic acid
PubChem CID102391010
Molecular FormulaC20H44O12S8Si
Molecular Weight761.18 g/mol
Exact Mass760.04
IUPAC Name3-[2-[tris[2-(3-sulfopropylsulfanyl)ethyl]silyl]ethylsulfanyl]propane-1-sulfonic acid
SMILESO=S(=O)(O)CCCSCC[Si](CCSCCCS(=O)(=O)O)(CCSCCCS(=O)(=O)O)CCSCCCS(=O)(=O)O
InChIInChI=1S/C20H44O12S8Si/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)
InChIKeyYVOYUNNFJQEQSY-UHFFFAOYSA-N
XLogP3.48
TPSA217.48 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds28
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500761.18
LogP ≤ 53.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

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 3-[2-[tris[2-(3-sulfopropylsulfanyl)ethyl]silyl]ethylsulfanyl]propane-1-sulfonic acid?
The IUPAC name of 3-[2-[tris[2-(3-sulfopropylsulfanyl)ethyl]silyl]ethylsulfanyl]propane-1-sulfonic acid (CID 102391010) is 3-[2-[tris[2-(3-sulfopropylsulfanyl)ethyl]silyl]ethylsulfanyl]propane-1-sulfonic acid.
What is the SMILES notation for 3-[2-[tris[2-(3-sulfopropylsulfanyl)ethyl]silyl]ethylsulfanyl]propane-1-sulfonic acid?
The canonical SMILES for 3-[2-[tris[2-(3-sulfopropylsulfanyl)ethyl]silyl]ethylsulfanyl]propane-1-sulfonic acid is O=S(=O)(O)CCCSCC[Si](CCSCCCS(=O)(=O)O)(CCSCCCS(=O)(=O)O)CCSCCCS(=O)(=O)O.
What is the InChIKey of 3-[2-[tris[2-(3-sulfopropylsulfanyl)ethyl]silyl]ethylsulfanyl]propane-1-sulfonic acid?
The InChIKey is YVOYUNNFJQEQSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H44O12S8Si/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).
What are the key properties of 3-[2-[tris[2-(3-sulfopropylsulfanyl)ethyl]silyl]ethylsulfanyl]propane-1-sulfonic acid?
3-[2-[tris[2-(3-sulfopropylsulfanyl)ethyl]silyl]ethylsulfanyl]propane-1-sulfonic acid has a molecular weight of 761.18 g/mol, XLogP of 3.48, 28 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[tris[2-(3-sulfopropylsulfanyl)ethyl]silyl]ethylsulfanyl]propane-1-sulfonic acid is sourced from PubChem (CID 102391010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).