benzenesulfonyl-[(4-methylphenyl)-diphenyl-λ4-sulfanyl]oxidanium

C25H23O3S2+ — CID 91335174

IUPACbenzenesulfonyl-[(4-methylphenyl)-diphenyl-λ4-sulfanyl]oxidanium
SMILESCc1ccc(S([OH+]S(=O)(=O)c2ccccc2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C25H22O3S2/c1-21-17-19-24(20-18-21)29(22-11-5-2-6-12-22,23-13-7-3-8-14-23)28-30(26,27)25-15-9-4-10-16-25/h2-20H,1H3/p+1
InChIKeyGNOQTHPTWGCWRJ-UHFFFAOYSA-O
MW435.59 g/mol
LogP6.67
Rot. Bonds6

About benzenesulfonyl-[(4-methylphenyl)-diphenyl-λ4-sulfanyl]oxidanium

benzenesulfonyl-[(4-methylphenyl)-diphenyl-λ4-sulfanyl]oxidanium (PubChem CID 91335174) has the molecular formula C25H23O3S2+ and a molecular weight of 435.59 g/mol. Its IUPAC name is benzenesulfonyl-[(4-methylphenyl)-diphenyl-λ4-sulfanyl]oxidanium.

Molecular Properties

Compound Namebenzenesulfonyl-[(4-methylphenyl)-diphenyl-λ4-sulfanyl]oxidanium
PubChem CID91335174
Molecular FormulaC25H23O3S2+
Molecular Weight435.59 g/mol
Exact Mass435.11
IUPAC Namebenzenesulfonyl-[(4-methylphenyl)-diphenyl-λ4-sulfanyl]oxidanium
SMILESCc1ccc(S([OH+]S(=O)(=O)c2ccccc2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C25H22O3S2/c1-21-17-19-24(20-18-21)29(22-11-5-2-6-12-22,23-13-7-3-8-14-23)28-30(26,27)25-15-9-4-10-16-25/h2-20H,1H3/p+1
InChIKeyGNOQTHPTWGCWRJ-UHFFFAOYSA-O
XLogP6.67
TPSA46.94 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.59
LogP ≤ 56.67
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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Related Compounds

[dimethyl(phenyl)-λ4-sulfanyl]-(4-methylphenyl)sulfonyloxidanium
CID 57250454
(4-methylphenyl)sulfonyl-(tribenzyl-λ4-sulfanyl)oxidanium
CID 57058311
[(4-methoxyphenyl)-bis[4-[(2-methylpropan-2-yl)oxy]phenyl]-λ4-sulfanyl]-(4-methylphenyl)sulfonyloxidanium
CID 57011615
1-(benzenesulfonyl)-2-(4-methylphenyl)sulfonylbenzene
CID 176904491
1-[bis(benzenesulfonyl)methylsulfonyl]-4-methylbenzene
CID 153470186
1,3-bis(benzenesulfonyl)-5-(4-methylphenyl)sulfonylbenzene
CID 147906437
CID 172832432
CID 172832432
tris(4-methylphenyl)-phenyl-λ4-sulfane
CID 70223944
[bis[3-(dimethylamino)phenyl]-[4-[(2-methylpropan-2-yl)oxy]phenyl]-λ4-sulfanyl]-(4-methylphenyl)sulfonyloxidanium
CID 57044983
[(4-tert-butylphenyl)-diphenyl-λ4-sulfanyl]-(2,3,4,5,6-pentafluorophenyl)sulfonyloxidanium
CID 91006333
1-methyl-4-(4-phenylphenyl)sulfonylbenzene
CID 2801718
1-methyl-4-[4-(4-phenylphenyl)sulfonylphenyl]benzene
CID 58526721

Frequently Asked Questions

What is the IUPAC name of benzenesulfonyl-[(4-methylphenyl)-diphenyl-λ4-sulfanyl]oxidanium?
The IUPAC name of benzenesulfonyl-[(4-methylphenyl)-diphenyl-λ4-sulfanyl]oxidanium (CID 91335174) is benzenesulfonyl-[(4-methylphenyl)-diphenyl-λ4-sulfanyl]oxidanium.
What is the SMILES notation for benzenesulfonyl-[(4-methylphenyl)-diphenyl-λ4-sulfanyl]oxidanium?
The canonical SMILES for benzenesulfonyl-[(4-methylphenyl)-diphenyl-λ4-sulfanyl]oxidanium is Cc1ccc(S([OH+]S(=O)(=O)c2ccccc2)(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of benzenesulfonyl-[(4-methylphenyl)-diphenyl-λ4-sulfanyl]oxidanium?
The InChIKey is GNOQTHPTWGCWRJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C25H22O3S2/c1-21-17-19-24(20-18-21)29(22-11-5-2-6-12-22,23-13-7-3-8-14-23)28-30(26,27)25-15-9-4-10-16-25/h2-20H,1H3/p+1.
What are the key properties of benzenesulfonyl-[(4-methylphenyl)-diphenyl-λ4-sulfanyl]oxidanium?
benzenesulfonyl-[(4-methylphenyl)-diphenyl-λ4-sulfanyl]oxidanium has a molecular weight of 435.59 g/mol, XLogP of 6.67, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzenesulfonyl-[(4-methylphenyl)-diphenyl-λ4-sulfanyl]oxidanium is sourced from PubChem (CID 91335174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).