2,6-ditert-butyl-4-(3,5-dimethylphenyl)pyrylium;2,4,6-trimethylbenzenesulfonate

C30H40O4S — CID 10391142

IUPAC2,6-ditert-butyl-4-(3,5-dimethylphenyl)pyrylium;2,4,6-trimethylbenzenesulfonate
SMILESCc1cc(C)c(S(=O)(=O)[O-])c(C)c1.Cc1cc(C)cc(-c2cc(C(C)(C)C)[o+]c(C(C)(C)C)c2)c1
InChIInChI=1S/C21H29O.C9H12O3S/c1-14-9-15(2)11-16(10-14)17-12-18(20(3,4)5)22-19(13-17)21(6,7)8;1-6-4-7(2)9(8(3)5-6)13(10,11)12/h9-13H,1-8H3;4-5H,1-3H3,(H,10,11,12)/q+1;/p-1
InChIKeyUWPWKSUJUYWEJW-UHFFFAOYSA-M
MW496.71 g/mol
LogP7.96
Rot. Bonds2

About 2,6-ditert-butyl-4-(3,5-dimethylphenyl)pyrylium;2,4,6-trimethylbenzenesulfonate

2,6-ditert-butyl-4-(3,5-dimethylphenyl)pyrylium;2,4,6-trimethylbenzenesulfonate (PubChem CID 10391142) has the molecular formula C30H40O4S and a molecular weight of 496.71 g/mol. Its IUPAC name is 2,6-ditert-butyl-4-(3,5-dimethylphenyl)pyrylium;2,4,6-trimethylbenzenesulfonate.

Molecular Properties

Compound Name2,6-ditert-butyl-4-(3,5-dimethylphenyl)pyrylium;2,4,6-trimethylbenzenesulfonate
PubChem CID10391142
Molecular FormulaC30H40O4S
Molecular Weight496.71 g/mol
Exact Mass496.26
IUPAC Name2,6-ditert-butyl-4-(3,5-dimethylphenyl)pyrylium;2,4,6-trimethylbenzenesulfonate
SMILESCc1cc(C)c(S(=O)(=O)[O-])c(C)c1.Cc1cc(C)cc(-c2cc(C(C)(C)C)[o+]c(C(C)(C)C)c2)c1
InChIInChI=1S/C21H29O.C9H12O3S/c1-14-9-15(2)11-16(10-14)17-12-18(20(3,4)5)22-19(13-17)21(6,7)8;1-6-4-7(2)9(8(3)5-6)13(10,11)12/h9-13H,1-8H3;4-5H,1-3H3,(H,10,11,12)/q+1;/p-1
InChIKeyUWPWKSUJUYWEJW-UHFFFAOYSA-M
XLogP7.96
TPSA68.50 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.71
LogP ≤ 57.96
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

2,3-dimethylpyridin-1-ium-1-amine;2,4,6-trimethylbenzenesulfonate
CID 12887724
4-tert-butyl-3-fluoro-2,6-dimethylbenzenesulfonate
CID 58734562
2-tert-butylsulfonyl-1,3,5-trimethylbenzene
CID 4069856
3,5-dibromopyridin-1-ium-1-amine;2,4,6-trimethylbenzenesulfonate
CID 138521650
4,6-dimethyltriazin-2-ium-2-amine;2,4,6-trimethylbenzenesulfonate
CID 14244821
2-methyl-1,3-thiazol-3-ium;2,4,6-trimethylbenzenesulfonate
CID 19591745
1,3-thiazole;2,4,6-trimethylbenzenesulfonate
CID 157407226
5-methylpyridin-1-ium-1,2-diamine;2,4,6-trimethylbenzenesulfonate
CID 123147053
3,3-dimethyl-2-[(2,4,6-trimethylphenyl)sulfonylamino]butanoic acid
CID 43468075
amino(tributyl)azanium;2,4,6-trimethylbenzenesulfonate
CID 134983801
2-methyl-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid
CID 61263608
2-(2,4,6-trimethylphenyl)sulfonylpropan-2-amine
CID 117036213

Frequently Asked Questions

What is the IUPAC name of 2,6-ditert-butyl-4-(3,5-dimethylphenyl)pyrylium;2,4,6-trimethylbenzenesulfonate?
The IUPAC name of 2,6-ditert-butyl-4-(3,5-dimethylphenyl)pyrylium;2,4,6-trimethylbenzenesulfonate (CID 10391142) is 2,6-ditert-butyl-4-(3,5-dimethylphenyl)pyrylium;2,4,6-trimethylbenzenesulfonate.
What is the SMILES notation for 2,6-ditert-butyl-4-(3,5-dimethylphenyl)pyrylium;2,4,6-trimethylbenzenesulfonate?
The canonical SMILES for 2,6-ditert-butyl-4-(3,5-dimethylphenyl)pyrylium;2,4,6-trimethylbenzenesulfonate is Cc1cc(C)c(S(=O)(=O)[O-])c(C)c1.Cc1cc(C)cc(-c2cc(C(C)(C)C)[o+]c(C(C)(C)C)c2)c1.
What is the InChIKey of 2,6-ditert-butyl-4-(3,5-dimethylphenyl)pyrylium;2,4,6-trimethylbenzenesulfonate?
The InChIKey is UWPWKSUJUYWEJW-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H29O.C9H12O3S/c1-14-9-15(2)11-16(10-14)17-12-18(20(3,4)5)22-19(13-17)21(6,7)8;1-6-4-7(2)9(8(3)5-6)13(10,11)12/h9-13H,1-8H3;4-5H,1-3H3,(H,10,11,12)/q+1;/p-1.
What are the key properties of 2,6-ditert-butyl-4-(3,5-dimethylphenyl)pyrylium;2,4,6-trimethylbenzenesulfonate?
2,6-ditert-butyl-4-(3,5-dimethylphenyl)pyrylium;2,4,6-trimethylbenzenesulfonate has a molecular weight of 496.71 g/mol, XLogP of 7.96, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-ditert-butyl-4-(3,5-dimethylphenyl)pyrylium;2,4,6-trimethylbenzenesulfonate is sourced from PubChem (CID 10391142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).