4-methylbenzenesulfonate;4-(2,4,6-triphenylpyridin-1-ium-1-yl)phenol

C36H29NO4S — CID 11146226

IUPAC4-methylbenzenesulfonate;4-(2,4,6-triphenylpyridin-1-ium-1-yl)phenol
SMILESCc1ccc(S(=O)(=O)[O-])cc1.Oc1ccc(-[n+]2c(-c3ccccc3)cc(-c3ccccc3)cc2-c2ccccc2)cc1
InChIInChI=1S/C29H21NO.C7H8O3S/c31-27-18-16-26(17-19-27)30-28(23-12-6-2-7-13-23)20-25(22-10-4-1-5-11-22)21-29(30)24-14-8-3-9-15-24;1-6-2-4-7(5-3-6)11(8,9)10/h1-21H;2-5H,1H3,(H,8,9,10)
InChIKeyNTBASRKZCXPGBU-UHFFFAOYSA-N
MW571.70 g/mol
LogP7.57
Rot. Bonds5

About 4-methylbenzenesulfonate;4-(2,4,6-triphenylpyridin-1-ium-1-yl)phenol

4-methylbenzenesulfonate;4-(2,4,6-triphenylpyridin-1-ium-1-yl)phenol (PubChem CID 11146226) has the molecular formula C36H29NO4S and a molecular weight of 571.70 g/mol. Its IUPAC name is 4-methylbenzenesulfonate;4-(2,4,6-triphenylpyridin-1-ium-1-yl)phenol.

Molecular Properties

Compound Name4-methylbenzenesulfonate;4-(2,4,6-triphenylpyridin-1-ium-1-yl)phenol
PubChem CID11146226
Molecular FormulaC36H29NO4S
Molecular Weight571.70 g/mol
Exact Mass571.18
IUPAC Name4-methylbenzenesulfonate;4-(2,4,6-triphenylpyridin-1-ium-1-yl)phenol
SMILESCc1ccc(S(=O)(=O)[O-])cc1.Oc1ccc(-[n+]2c(-c3ccccc3)cc(-c3ccccc3)cc2-c2ccccc2)cc1
InChIInChI=1S/C29H21NO.C7H8O3S/c31-27-18-16-26(17-19-27)30-28(23-12-6-2-7-13-23)20-25(22-10-4-1-5-11-22)21-29(30)24-14-8-3-9-15-24;1-6-2-4-7(5-3-6)11(8,9)10/h1-21H;2-5H,1H3,(H,8,9,10)
InChIKeyNTBASRKZCXPGBU-UHFFFAOYSA-N
XLogP7.57
TPSA81.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.70
LogP ≤ 57.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

4-[1-(4-methylphenyl)-4-[4-[1-(4-methylphenyl)-2-phenyl-6-(4-sulfophenyl)pyridin-1-ium-4-yl]phenyl]-6-phenylpyridin-1-ium-2-yl]benzenesulfonic acid
CID 3698598
1-(4-methylphenyl)-4,6-diphenylpyridin-1-ium-2-carboxylic acid
CID 3730818
2-methyl-1-(4-methylphenyl)-4,6-diphenylpyridin-1-ium perchlorate
CID 12627142
4-[2,4,6-tris(4-methylphenyl)pyridin-1-ium-1-yl]benzoate
CID 3449593
oxido(trioxo)rhenium;1,2,4,6-tetraphenylpyridin-1-ium
CID 21324133
N,4-dimethyl-N-(2,4,6-triphenylpyridin-1-ium-1-yl)benzenesulfonamide
CID 154722258
disodium;4-methylbenzenesulfonate;chloride
CID 140666429
2-methyl-1,4,6-triphenylpyridin-1-ium
CID 3702073
4-[4-[4-[4-(4-phenylphenoxy)phenyl]sulfonylphenoxy]phenyl]phenol
CID 155639778
3-(2,4,6-triphenylpyridin-1-ium-1-yl)phenol perchlorate
CID 12647559
1-methyl-4-[4-(4-phenylphenyl)sulfonylphenyl]benzene
CID 58526721
1-methyl-4-(4-phenylphenyl)sulfonylbenzene
CID 2801718

Frequently Asked Questions

What is the IUPAC name of 4-methylbenzenesulfonate;4-(2,4,6-triphenylpyridin-1-ium-1-yl)phenol?
The IUPAC name of 4-methylbenzenesulfonate;4-(2,4,6-triphenylpyridin-1-ium-1-yl)phenol (CID 11146226) is 4-methylbenzenesulfonate;4-(2,4,6-triphenylpyridin-1-ium-1-yl)phenol.
What is the SMILES notation for 4-methylbenzenesulfonate;4-(2,4,6-triphenylpyridin-1-ium-1-yl)phenol?
The canonical SMILES for 4-methylbenzenesulfonate;4-(2,4,6-triphenylpyridin-1-ium-1-yl)phenol is Cc1ccc(S(=O)(=O)[O-])cc1.Oc1ccc(-[n+]2c(-c3ccccc3)cc(-c3ccccc3)cc2-c2ccccc2)cc1.
What is the InChIKey of 4-methylbenzenesulfonate;4-(2,4,6-triphenylpyridin-1-ium-1-yl)phenol?
The InChIKey is NTBASRKZCXPGBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H21NO.C7H8O3S/c31-27-18-16-26(17-19-27)30-28(23-12-6-2-7-13-23)20-25(22-10-4-1-5-11-22)21-29(30)24-14-8-3-9-15-24;1-6-2-4-7(5-3-6)11(8,9)10/h1-21H;2-5H,1H3,(H,8,9,10).
What are the key properties of 4-methylbenzenesulfonate;4-(2,4,6-triphenylpyridin-1-ium-1-yl)phenol?
4-methylbenzenesulfonate;4-(2,4,6-triphenylpyridin-1-ium-1-yl)phenol has a molecular weight of 571.70 g/mol, XLogP of 7.57, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylbenzenesulfonate;4-(2,4,6-triphenylpyridin-1-ium-1-yl)phenol is sourced from PubChem (CID 11146226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).