benzenesulfonate;tris(4-methylphenyl)sulfanium

C27H26O3S2 — CID 22481329

IUPACbenzenesulfonate;tris(4-methylphenyl)sulfanium
SMILESCc1ccc([S+](c2ccc(C)cc2)c2ccc(C)cc2)cc1.O=S(=O)([O-])c1ccccc1
InChIInChI=1S/C21H21S.C6H6O3S/c1-16-4-10-19(11-5-16)22(20-12-6-17(2)7-13-20)21-14-8-18(3)9-15-21;7-10(8,9)6-4-2-1-3-5-6/h4-15H,1-3H3;1-5H,(H,7,8,9)/q+1;/p-1
InChIKeyNPJDMLKGUZRTJZ-UHFFFAOYSA-M
MW462.64 g/mol
LogP6.30
Rot. Bonds4

About benzenesulfonate;tris(4-methylphenyl)sulfanium

benzenesulfonate;tris(4-methylphenyl)sulfanium (PubChem CID 22481329) has the molecular formula C27H26O3S2 and a molecular weight of 462.64 g/mol. Its IUPAC name is benzenesulfonate;tris(4-methylphenyl)sulfanium.

Molecular Properties

Compound Namebenzenesulfonate;tris(4-methylphenyl)sulfanium
PubChem CID22481329
Molecular FormulaC27H26O3S2
Molecular Weight462.64 g/mol
Exact Mass462.13
IUPAC Namebenzenesulfonate;tris(4-methylphenyl)sulfanium
SMILESCc1ccc([S+](c2ccc(C)cc2)c2ccc(C)cc2)cc1.O=S(=O)([O-])c1ccccc1
InChIInChI=1S/C21H21S.C6H6O3S/c1-16-4-10-19(11-5-16)22(20-12-6-17(2)7-13-20)21-14-8-18(3)9-15-21;7-10(8,9)6-4-2-1-3-5-6/h4-15H,1-3H3;1-5H,(H,7,8,9)/q+1;/p-1
InChIKeyNPJDMLKGUZRTJZ-UHFFFAOYSA-M
XLogP6.30
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.64
LogP ≤ 56.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

benzenesulfonate;triphenylsulfanium;1,4-xylene
CID 87522525
(4-iodophenyl)-diphenylsulfanium;4-methylbenzenesulfonate
CID 172726229
(4-methylphenyl)-diphenylsulfanium bromide
CID 23133059
benzene;benzenesulfonate;ethane
CID 157453988
tris(4-methylbenzenesulfonate);praseodymium(3+)
CID 102466575
antimony(3+);tris(4-methylbenzenesulfonate)
CID 86736930
benzenesulfonate;ethane
CID 91434520
magnesium bis(4-methylbenzenesulfonate)
CID 12011810
4-methylbenzenesulfonate;tetraphenylazanium
CID 18691656
[4-(4-methylphenyl)phenyl]-diphenylsulfanium
CID 172737703
iron(2+);bis(4-methylbenzenesulfonate);hexahydrate
CID 15911370
dimethylphosphanium;4-methylbenzenesulfonate
CID 157165393

Frequently Asked Questions

What is the IUPAC name of benzenesulfonate;tris(4-methylphenyl)sulfanium?
The IUPAC name of benzenesulfonate;tris(4-methylphenyl)sulfanium (CID 22481329) is benzenesulfonate;tris(4-methylphenyl)sulfanium.
What is the SMILES notation for benzenesulfonate;tris(4-methylphenyl)sulfanium?
The canonical SMILES for benzenesulfonate;tris(4-methylphenyl)sulfanium is Cc1ccc([S+](c2ccc(C)cc2)c2ccc(C)cc2)cc1.O=S(=O)([O-])c1ccccc1.
What is the InChIKey of benzenesulfonate;tris(4-methylphenyl)sulfanium?
The InChIKey is NPJDMLKGUZRTJZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H21S.C6H6O3S/c1-16-4-10-19(11-5-16)22(20-12-6-17(2)7-13-20)21-14-8-18(3)9-15-21;7-10(8,9)6-4-2-1-3-5-6/h4-15H,1-3H3;1-5H,(H,7,8,9)/q+1;/p-1.
What are the key properties of benzenesulfonate;tris(4-methylphenyl)sulfanium?
benzenesulfonate;tris(4-methylphenyl)sulfanium has a molecular weight of 462.64 g/mol, XLogP of 6.30, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzenesulfonate;tris(4-methylphenyl)sulfanium is sourced from PubChem (CID 22481329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).