[2-(2-diphenylsulfoniophenyl)sulfanylphenyl]-diphenylsulfanium;bis(octane-1-sulfonate)

C52H62O6S5 — CID 158518554

IUPAC[2-(2-diphenylsulfoniophenyl)sulfanylphenyl]-diphenylsulfanium;bis(octane-1-sulfonate)
SMILESCCCCCCCCS(=O)(=O)[O-].CCCCCCCCS(=O)(=O)[O-].c1ccc([S+](c2ccccc2)c2ccccc2Sc2ccccc2[S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C36H28S3.2C8H18O3S/c1-5-17-29(18-6-1)38(30-19-7-2-8-20-30)35-27-15-13-25-33(35)37-34-26-14-16-28-36(34)39(31-21-9-3-10-22-31)32-23-11-4-12-24-32;2*1-2-3-4-5-6-7-8-12(9,10)11/h1-28H;2*2-8H2,1H3,(H,9,10,11)/q+2;;/p-2
InChIKeyHLXWIDFFCNZPAQ-UHFFFAOYSA-L
MW943.40 g/mol
LogP13.81
Rot. Bonds22

About [2-(2-diphenylsulfoniophenyl)sulfanylphenyl]-diphenylsulfanium;bis(octane-1-sulfonate)

[2-(2-diphenylsulfoniophenyl)sulfanylphenyl]-diphenylsulfanium;bis(octane-1-sulfonate) (PubChem CID 158518554) has the molecular formula C52H62O6S5 and a molecular weight of 943.40 g/mol. Its IUPAC name is [2-(2-diphenylsulfoniophenyl)sulfanylphenyl]-diphenylsulfanium;bis(octane-1-sulfonate).

Molecular Properties

Compound Name[2-(2-diphenylsulfoniophenyl)sulfanylphenyl]-diphenylsulfanium;bis(octane-1-sulfonate)
PubChem CID158518554
Molecular FormulaC52H62O6S5
Molecular Weight943.40 g/mol
Exact Mass942.31
IUPAC Name[2-(2-diphenylsulfoniophenyl)sulfanylphenyl]-diphenylsulfanium;bis(octane-1-sulfonate)
SMILESCCCCCCCCS(=O)(=O)[O-].CCCCCCCCS(=O)(=O)[O-].c1ccc([S+](c2ccccc2)c2ccccc2Sc2ccccc2[S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C36H28S3.2C8H18O3S/c1-5-17-29(18-6-1)38(30-19-7-2-8-20-30)35-27-15-13-25-33(35)37-34-26-14-16-28-36(34)39(31-21-9-3-10-22-31)32-23-11-4-12-24-32;2*1-2-3-4-5-6-7-8-12(9,10)11/h1-28H;2*2-8H2,1H3,(H,9,10,11)/q+2;;/p-2
InChIKeyHLXWIDFFCNZPAQ-UHFFFAOYSA-L
XLogP13.81
TPSA114.40 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds22
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500943.40
LogP ≤ 513.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

butane-1-sulfonate;dodecane-1-sulfonate;ethanesulfonate;hexadecane-1-sulfonate;hexane-1-sulfonate;octane-1-sulfonate;hexakis(triphenylsulfanium)
CID 159975545
sodium;benzene;dodecane-1-sulfonate
CID 87709853
6-phenyldodecane-1-sulfonate
CID 100958077
hexane-1-sulfonate;pyridin-1-ium
CID 122481615
decane-1-sulfonate;pyridin-1-ium
CID 122481242
CID 21277428
CID 21277428
lithium hexane-1-sulfonate
CID 87141758
cesium hexane-1-sulfonate
CID 141317548
silver pentadecane-1-sulfonate
CID 102573896
silver decane-1-sulfonate
CID 18615614
aluminum tris(octadecane-1-sulfonate)
CID 158491370
tris(dodecane-1-sulfonate);ytterbium(3+)
CID 100979741

Frequently Asked Questions

What is the IUPAC name of [2-(2-diphenylsulfoniophenyl)sulfanylphenyl]-diphenylsulfanium;bis(octane-1-sulfonate)?
The IUPAC name of [2-(2-diphenylsulfoniophenyl)sulfanylphenyl]-diphenylsulfanium;bis(octane-1-sulfonate) (CID 158518554) is [2-(2-diphenylsulfoniophenyl)sulfanylphenyl]-diphenylsulfanium;bis(octane-1-sulfonate).
What is the SMILES notation for [2-(2-diphenylsulfoniophenyl)sulfanylphenyl]-diphenylsulfanium;bis(octane-1-sulfonate)?
The canonical SMILES for [2-(2-diphenylsulfoniophenyl)sulfanylphenyl]-diphenylsulfanium;bis(octane-1-sulfonate) is CCCCCCCCS(=O)(=O)[O-].CCCCCCCCS(=O)(=O)[O-].c1ccc([S+](c2ccccc2)c2ccccc2Sc2ccccc2[S+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of [2-(2-diphenylsulfoniophenyl)sulfanylphenyl]-diphenylsulfanium;bis(octane-1-sulfonate)?
The InChIKey is HLXWIDFFCNZPAQ-UHFFFAOYSA-L. The full InChI is InChI=1S/C36H28S3.2C8H18O3S/c1-5-17-29(18-6-1)38(30-19-7-2-8-20-30)35-27-15-13-25-33(35)37-34-26-14-16-28-36(34)39(31-21-9-3-10-22-31)32-23-11-4-12-24-32;2*1-2-3-4-5-6-7-8-12(9,10)11/h1-28H;2*2-8H2,1H3,(H,9,10,11)/q+2;;/p-2.
What are the key properties of [2-(2-diphenylsulfoniophenyl)sulfanylphenyl]-diphenylsulfanium;bis(octane-1-sulfonate)?
[2-(2-diphenylsulfoniophenyl)sulfanylphenyl]-diphenylsulfanium;bis(octane-1-sulfonate) has a molecular weight of 943.40 g/mol, XLogP of 13.81, 22 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-diphenylsulfoniophenyl)sulfanylphenyl]-diphenylsulfanium;bis(octane-1-sulfonate) is sourced from PubChem (CID 158518554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).