(4-methylphenyl)sulfonyl-(tribenzyl-λ4-sulfanyl)oxidanium

C28H29O3S2+ — CID 57058311

IUPAC(4-methylphenyl)sulfonyl-(tribenzyl-λ4-sulfanyl)oxidanium
SMILESCc1ccc(S(=O)(=O)[OH+]S(Cc2ccccc2)(Cc2ccccc2)Cc2ccccc2)cc1
InChIInChI=1S/C28H28O3S2/c1-24-17-19-28(20-18-24)33(29,30)31-32(21-25-11-5-2-6-12-25,22-26-13-7-3-8-14-26)23-27-15-9-4-10-16-27/h2-20H,21-23H2,1H3/p+1
InChIKeyPSNGEZRNOVSTDD-UHFFFAOYSA-O
MW477.67 g/mol
LogP7.10
Rot. Bonds9

About (4-methylphenyl)sulfonyl-(tribenzyl-λ4-sulfanyl)oxidanium

(4-methylphenyl)sulfonyl-(tribenzyl-λ4-sulfanyl)oxidanium (PubChem CID 57058311) has the molecular formula C28H29O3S2+ and a molecular weight of 477.67 g/mol. Its IUPAC name is (4-methylphenyl)sulfonyl-(tribenzyl-λ4-sulfanyl)oxidanium.

Molecular Properties

Compound Name(4-methylphenyl)sulfonyl-(tribenzyl-λ4-sulfanyl)oxidanium
PubChem CID57058311
Molecular FormulaC28H29O3S2+
Molecular Weight477.67 g/mol
Exact Mass477.16
IUPAC Name(4-methylphenyl)sulfonyl-(tribenzyl-λ4-sulfanyl)oxidanium
SMILESCc1ccc(S(=O)(=O)[OH+]S(Cc2ccccc2)(Cc2ccccc2)Cc2ccccc2)cc1
InChIInChI=1S/C28H28O3S2/c1-24-17-19-28(20-18-24)33(29,30)31-32(21-25-11-5-2-6-12-25,22-26-13-7-3-8-14-26)23-27-15-9-4-10-16-27/h2-20H,21-23H2,1H3/p+1
InChIKeyPSNGEZRNOVSTDD-UHFFFAOYSA-O
XLogP7.10
TPSA46.94 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.67
LogP ≤ 57.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-methylphenyl)sulfonyl-(tribenzyl-λ4-sulfanyl)oxidanium?
The IUPAC name of (4-methylphenyl)sulfonyl-(tribenzyl-λ4-sulfanyl)oxidanium (CID 57058311) is (4-methylphenyl)sulfonyl-(tribenzyl-λ4-sulfanyl)oxidanium.
What is the SMILES notation for (4-methylphenyl)sulfonyl-(tribenzyl-λ4-sulfanyl)oxidanium?
The canonical SMILES for (4-methylphenyl)sulfonyl-(tribenzyl-λ4-sulfanyl)oxidanium is Cc1ccc(S(=O)(=O)[OH+]S(Cc2ccccc2)(Cc2ccccc2)Cc2ccccc2)cc1.
What is the InChIKey of (4-methylphenyl)sulfonyl-(tribenzyl-λ4-sulfanyl)oxidanium?
The InChIKey is PSNGEZRNOVSTDD-UHFFFAOYSA-O. The full InChI is InChI=1S/C28H28O3S2/c1-24-17-19-28(20-18-24)33(29,30)31-32(21-25-11-5-2-6-12-25,22-26-13-7-3-8-14-26)23-27-15-9-4-10-16-27/h2-20H,21-23H2,1H3/p+1.
What are the key properties of (4-methylphenyl)sulfonyl-(tribenzyl-λ4-sulfanyl)oxidanium?
(4-methylphenyl)sulfonyl-(tribenzyl-λ4-sulfanyl)oxidanium has a molecular weight of 477.67 g/mol, XLogP of 7.10, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylphenyl)sulfonyl-(tribenzyl-λ4-sulfanyl)oxidanium is sourced from PubChem (CID 57058311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).