[(4-methylphenyl)-diphenyl-λ4-sulfanyl] octane-1-sulfonate

C27H34O3S2 — CID 87491610

IUPAC[(4-methylphenyl)-diphenyl-λ4-sulfanyl] octane-1-sulfonate
SMILESCCCCCCCCS(=O)(=O)OS(c1ccccc1)(c1ccccc1)c1ccc(C)cc1
InChIInChI=1S/C27H34O3S2/c1-3-4-5-6-7-14-23-31(28,29)30-32(25-15-10-8-11-16-25,26-17-12-9-13-18-26)27-21-19-24(2)20-22-27/h8-13,15-22H,3-7,14,23H2,1-2H3
InChIKeyGBYBJXIAFARVFP-UHFFFAOYSA-N
MW470.70 g/mol
LogP7.90
Rot. Bonds12

About [(4-methylphenyl)-diphenyl-λ4-sulfanyl] octane-1-sulfonate

[(4-methylphenyl)-diphenyl-λ4-sulfanyl] octane-1-sulfonate (PubChem CID 87491610) has the molecular formula C27H34O3S2 and a molecular weight of 470.70 g/mol. Its IUPAC name is [(4-methylphenyl)-diphenyl-λ4-sulfanyl] octane-1-sulfonate.

Molecular Properties

Compound Name[(4-methylphenyl)-diphenyl-λ4-sulfanyl] octane-1-sulfonate
PubChem CID87491610
Molecular FormulaC27H34O3S2
Molecular Weight470.70 g/mol
Exact Mass470.19
IUPAC Name[(4-methylphenyl)-diphenyl-λ4-sulfanyl] octane-1-sulfonate
SMILESCCCCCCCCS(=O)(=O)OS(c1ccccc1)(c1ccccc1)c1ccc(C)cc1
InChIInChI=1S/C27H34O3S2/c1-3-4-5-6-7-14-23-31(28,29)30-32(25-15-10-8-11-16-25,26-17-12-9-13-18-26)27-21-19-24(2)20-22-27/h8-13,15-22H,3-7,14,23H2,1-2H3
InChIKeyGBYBJXIAFARVFP-UHFFFAOYSA-N
XLogP7.90
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.70
LogP ≤ 57.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(4-methylphenyl) decane-1-sulfonate
CID 87380183
[(4-heptanoylphenyl)-bis(4-methylphenyl)-λ4-sulfanyl] trifluoromethanesulfonate
CID 87103370
1-hexylsulfonyl-4-phenylbenzene
CID 69120078
phenyl dodecane-1-sulfonate;titanium
CID 174899934
benzene;heptane;hexane;toluene
CID 160959480
bis(heptane);toluene
CID 157306102
(triphenyl-λ4-sulfanyl) 4-butylbenzenesulfonate
CID 87459919
benzenesulfonic acid;1-methyl-4-[(4-methylphenyl)methyl]benzene;tridecane
CID 91521840
sodium;benzenesulfonate;dodecane
CID 23720024
alumane;benzyl hexadecane-1-sulfonate
CID 174278447
propylsulfonyl benzenesulfonate
CID 174788373
bis[bis(4-octoxyphenyl)-phenyl-λ4-sulfanyl] 1,1,2,2,3,3-hexafluoropropane-1,3-disulfonate
CID 141160663

Frequently Asked Questions

What is the IUPAC name of [(4-methylphenyl)-diphenyl-λ4-sulfanyl] octane-1-sulfonate?
The IUPAC name of [(4-methylphenyl)-diphenyl-λ4-sulfanyl] octane-1-sulfonate (CID 87491610) is [(4-methylphenyl)-diphenyl-λ4-sulfanyl] octane-1-sulfonate.
What is the SMILES notation for [(4-methylphenyl)-diphenyl-λ4-sulfanyl] octane-1-sulfonate?
The canonical SMILES for [(4-methylphenyl)-diphenyl-λ4-sulfanyl] octane-1-sulfonate is CCCCCCCCS(=O)(=O)OS(c1ccccc1)(c1ccccc1)c1ccc(C)cc1.
What is the InChIKey of [(4-methylphenyl)-diphenyl-λ4-sulfanyl] octane-1-sulfonate?
The InChIKey is GBYBJXIAFARVFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34O3S2/c1-3-4-5-6-7-14-23-31(28,29)30-32(25-15-10-8-11-16-25,26-17-12-9-13-18-26)27-21-19-24(2)20-22-27/h8-13,15-22H,3-7,14,23H2,1-2H3.
What are the key properties of [(4-methylphenyl)-diphenyl-λ4-sulfanyl] octane-1-sulfonate?
[(4-methylphenyl)-diphenyl-λ4-sulfanyl] octane-1-sulfonate has a molecular weight of 470.70 g/mol, XLogP of 7.90, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(4-methylphenyl)-diphenyl-λ4-sulfanyl] octane-1-sulfonate is sourced from PubChem (CID 87491610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).