4-methylbenzenesulfonate;tetraphenylazanium

C31H27NO3S — CID 18691656

IUPAC4-methylbenzenesulfonate;tetraphenylazanium
SMILESCc1ccc(S(=O)(=O)[O-])cc1.c1ccc([N+](c2ccccc2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C24H20N.C7H8O3S/c1-5-13-21(14-6-1)25(22-15-7-2-8-16-22,23-17-9-3-10-18-23)24-19-11-4-12-20-24;1-6-2-4-7(5-3-6)11(8,9)10/h1-20H;2-5H,1H3,(H,8,9,10)/q+1;/p-1
InChIKeyLDVVGGCUWWXAJY-UHFFFAOYSA-M
MW493.63 g/mol
LogP7.89
Rot. Bonds5

About 4-methylbenzenesulfonate;tetraphenylazanium

4-methylbenzenesulfonate;tetraphenylazanium (PubChem CID 18691656) has the molecular formula C31H27NO3S and a molecular weight of 493.63 g/mol. Its IUPAC name is 4-methylbenzenesulfonate;tetraphenylazanium.

Molecular Properties

Compound Name4-methylbenzenesulfonate;tetraphenylazanium
PubChem CID18691656
Molecular FormulaC31H27NO3S
Molecular Weight493.63 g/mol
Exact Mass493.17
IUPAC Name4-methylbenzenesulfonate;tetraphenylazanium
SMILESCc1ccc(S(=O)(=O)[O-])cc1.c1ccc([N+](c2ccccc2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C24H20N.C7H8O3S/c1-5-13-21(14-6-1)25(22-15-7-2-8-16-22,23-17-9-3-10-18-23)24-19-11-4-12-20-24;1-6-2-4-7(5-3-6)11(8,9)10/h1-20H;2-5H,1H3,(H,8,9,10)/q+1;/p-1
InChIKeyLDVVGGCUWWXAJY-UHFFFAOYSA-M
XLogP7.89
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.63
LogP ≤ 57.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

antimony(3+);tris(4-methylbenzenesulfonate)
CID 86736930
tris(4-methylbenzenesulfonate);praseodymium(3+)
CID 102466575
magnesium bis(4-methylbenzenesulfonate)
CID 12011810
benzenesulfonate;triphenylsulfanium;1,4-xylene
CID 87522525
benzenesulfonate;tris(4-methylphenyl)sulfanium
CID 22481329
disodium;4-methylbenzenesulfonate;chloride
CID 140666429
iron(2+);bis(4-methylbenzenesulfonate);hexahydrate
CID 15911370
dimethylphosphanium;4-methylbenzenesulfonate
CID 157165393
benzenesulfonate;1,4-dimethylpyridin-1-ium
CID 134158648
bis(benzyl(trimethyl)azanium);4-methylbenzenesulfonate;chloride
CID 156696891
benzenesulfonate;ethane
CID 91434520
benzene;benzenesulfonate;ethane
CID 157453988

Frequently Asked Questions

What is the IUPAC name of 4-methylbenzenesulfonate;tetraphenylazanium?
The IUPAC name of 4-methylbenzenesulfonate;tetraphenylazanium (CID 18691656) is 4-methylbenzenesulfonate;tetraphenylazanium.
What is the SMILES notation for 4-methylbenzenesulfonate;tetraphenylazanium?
The canonical SMILES for 4-methylbenzenesulfonate;tetraphenylazanium is Cc1ccc(S(=O)(=O)[O-])cc1.c1ccc([N+](c2ccccc2)(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 4-methylbenzenesulfonate;tetraphenylazanium?
The InChIKey is LDVVGGCUWWXAJY-UHFFFAOYSA-M. The full InChI is InChI=1S/C24H20N.C7H8O3S/c1-5-13-21(14-6-1)25(22-15-7-2-8-16-22,23-17-9-3-10-18-23)24-19-11-4-12-20-24;1-6-2-4-7(5-3-6)11(8,9)10/h1-20H;2-5H,1H3,(H,8,9,10)/q+1;/p-1.
What are the key properties of 4-methylbenzenesulfonate;tetraphenylazanium?
4-methylbenzenesulfonate;tetraphenylazanium has a molecular weight of 493.63 g/mol, XLogP of 7.89, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylbenzenesulfonate;tetraphenylazanium is sourced from PubChem (CID 18691656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).