benzenesulfonate;triphenylsulfanium;1,4-xylene

C32H30O3S2 — CID 87522525

IUPACbenzenesulfonate;triphenylsulfanium;1,4-xylene
SMILESCc1ccc(C)cc1.O=S(=O)([O-])c1ccccc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H15S.C8H10.C6H6O3S/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-7-3-5-8(2)6-4-7;7-10(8,9)6-4-2-1-3-5-6/h1-15H;3-6H,1-2H3;1-5H,(H,7,8,9)/q+1;;/p-1
InChIKeyFBAGPHOHASMMTR-UHFFFAOYSA-M
MW526.72 g/mol
LogP7.68
Rot. Bonds4

About benzenesulfonate;triphenylsulfanium;1,4-xylene

benzenesulfonate;triphenylsulfanium;1,4-xylene (PubChem CID 87522525) has the molecular formula C32H30O3S2 and a molecular weight of 526.72 g/mol. Its IUPAC name is benzenesulfonate;triphenylsulfanium;1,4-xylene.

Molecular Properties

Compound Namebenzenesulfonate;triphenylsulfanium;1,4-xylene
PubChem CID87522525
Molecular FormulaC32H30O3S2
Molecular Weight526.72 g/mol
Exact Mass526.16
IUPAC Namebenzenesulfonate;triphenylsulfanium;1,4-xylene
SMILESCc1ccc(C)cc1.O=S(=O)([O-])c1ccccc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H15S.C8H10.C6H6O3S/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-7-3-5-8(2)6-4-7;7-10(8,9)6-4-2-1-3-5-6/h1-15H;3-6H,1-2H3;1-5H,(H,7,8,9)/q+1;;/p-1
InChIKeyFBAGPHOHASMMTR-UHFFFAOYSA-M
XLogP7.68
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.72
LogP ≤ 57.68
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;tris(4-methylphenyl)sulfanium
CID 22481329
(4-iodophenyl)-diphenylsulfanium;4-methylbenzenesulfonate
CID 172726229
benzenesulfonate;ethane
CID 91434520
magnesium bis(4-methylbenzenesulfonate)
CID 12011810
benzene;benzenesulfonate;ethane
CID 157453988
antimony(3+);tris(4-methylbenzenesulfonate)
CID 86736930
tris(4-methylbenzenesulfonate);praseodymium(3+)
CID 102466575
4-methylbenzenesulfonate;tetraphenylazanium
CID 18691656
iron(2+);bis(4-methylbenzenesulfonate);hexahydrate
CID 15911370
dimethylphosphanium;4-methylbenzenesulfonate
CID 157165393
disodium;4-methylbenzenesulfonate;chloride
CID 140666429
hydroxymethyl-methyl-phenylsulfanium;4-methylbenzenesulfonate
CID 162338920

Frequently Asked Questions

What is the IUPAC name of benzenesulfonate;triphenylsulfanium;1,4-xylene?
The IUPAC name of benzenesulfonate;triphenylsulfanium;1,4-xylene (CID 87522525) is benzenesulfonate;triphenylsulfanium;1,4-xylene.
What is the SMILES notation for benzenesulfonate;triphenylsulfanium;1,4-xylene?
The canonical SMILES for benzenesulfonate;triphenylsulfanium;1,4-xylene is Cc1ccc(C)cc1.O=S(=O)([O-])c1ccccc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of benzenesulfonate;triphenylsulfanium;1,4-xylene?
The InChIKey is FBAGPHOHASMMTR-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H15S.C8H10.C6H6O3S/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-7-3-5-8(2)6-4-7;7-10(8,9)6-4-2-1-3-5-6/h1-15H;3-6H,1-2H3;1-5H,(H,7,8,9)/q+1;;/p-1.
What are the key properties of benzenesulfonate;triphenylsulfanium;1,4-xylene?
benzenesulfonate;triphenylsulfanium;1,4-xylene has a molecular weight of 526.72 g/mol, XLogP of 7.68, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzenesulfonate;triphenylsulfanium;1,4-xylene is sourced from PubChem (CID 87522525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).