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

C20H44O6S6Si — CID 140736896

IUPAC3-[2-[bis(2-propylsulfanylethyl)-[2-(3-sulfopropylsulfanyl)ethyl]silyl]ethylsulfanyl]propane-1-sulfonic acid
SMILESCCCSCC[Si](CCSCCC)(CCSCCCS(=O)(=O)O)CCSCCCS(=O)(=O)O
InChIInChI=1S/C20H44O6S6Si/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/h3-20H2,1-2H3,(H,21,22,23)(H,24,25,26)
InChIKeyQSDTYCBYZYLQIT-UHFFFAOYSA-N
MW601.05 g/mol
LogP5.74
Rot. Bonds24

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

3-[2-[bis(2-propylsulfanylethyl)-[2-(3-sulfopropylsulfanyl)ethyl]silyl]ethylsulfanyl]propane-1-sulfonic acid (PubChem CID 140736896) has the molecular formula C20H44O6S6Si and a molecular weight of 601.05 g/mol. Its IUPAC name is 3-[2-[bis(2-propylsulfanylethyl)-[2-(3-sulfopropylsulfanyl)ethyl]silyl]ethylsulfanyl]propane-1-sulfonic acid.

Molecular Properties

Compound Name3-[2-[bis(2-propylsulfanylethyl)-[2-(3-sulfopropylsulfanyl)ethyl]silyl]ethylsulfanyl]propane-1-sulfonic acid
PubChem CID140736896
Molecular FormulaC20H44O6S6Si
Molecular Weight601.05 g/mol
Exact Mass600.12
IUPAC Name3-[2-[bis(2-propylsulfanylethyl)-[2-(3-sulfopropylsulfanyl)ethyl]silyl]ethylsulfanyl]propane-1-sulfonic acid
SMILESCCCSCC[Si](CCSCCC)(CCSCCCS(=O)(=O)O)CCSCCCS(=O)(=O)O
InChIInChI=1S/C20H44O6S6Si/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/h3-20H2,1-2H3,(H,21,22,23)(H,24,25,26)
InChIKeyQSDTYCBYZYLQIT-UHFFFAOYSA-N
XLogP5.74
TPSA108.74 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds24
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.05
LogP ≤ 55.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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-[bis(2-propylsulfanylethyl)-[2-(3-sulfopropylsulfanyl)ethyl]silyl]ethylsulfanyl]propane-1-sulfonic acid?
The IUPAC name of 3-[2-[bis(2-propylsulfanylethyl)-[2-(3-sulfopropylsulfanyl)ethyl]silyl]ethylsulfanyl]propane-1-sulfonic acid (CID 140736896) is 3-[2-[bis(2-propylsulfanylethyl)-[2-(3-sulfopropylsulfanyl)ethyl]silyl]ethylsulfanyl]propane-1-sulfonic acid.
What is the SMILES notation for 3-[2-[bis(2-propylsulfanylethyl)-[2-(3-sulfopropylsulfanyl)ethyl]silyl]ethylsulfanyl]propane-1-sulfonic acid?
The canonical SMILES for 3-[2-[bis(2-propylsulfanylethyl)-[2-(3-sulfopropylsulfanyl)ethyl]silyl]ethylsulfanyl]propane-1-sulfonic acid is CCCSCC[Si](CCSCCC)(CCSCCCS(=O)(=O)O)CCSCCCS(=O)(=O)O.
What is the InChIKey of 3-[2-[bis(2-propylsulfanylethyl)-[2-(3-sulfopropylsulfanyl)ethyl]silyl]ethylsulfanyl]propane-1-sulfonic acid?
The InChIKey is QSDTYCBYZYLQIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H44O6S6Si/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/h3-20H2,1-2H3,(H,21,22,23)(H,24,25,26).
What are the key properties of 3-[2-[bis(2-propylsulfanylethyl)-[2-(3-sulfopropylsulfanyl)ethyl]silyl]ethylsulfanyl]propane-1-sulfonic acid?
3-[2-[bis(2-propylsulfanylethyl)-[2-(3-sulfopropylsulfanyl)ethyl]silyl]ethylsulfanyl]propane-1-sulfonic acid has a molecular weight of 601.05 g/mol, XLogP of 5.74, 24 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[bis(2-propylsulfanylethyl)-[2-(3-sulfopropylsulfanyl)ethyl]silyl]ethylsulfanyl]propane-1-sulfonic acid is sourced from PubChem (CID 140736896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).