4-methylbenzenesulfonate;2,4,6-triphenylpyrylium

C30H24O4S — CID 15181148

IUPAC4-methylbenzenesulfonate;2,4,6-triphenylpyrylium
SMILESCc1ccc(S(=O)(=O)[O-])cc1.c1ccc(-c2cc(-c3ccccc3)[o+]c(-c3ccccc3)c2)cc1
InChIInChI=1S/C23H17O.C7H8O3S/c1-4-10-18(11-5-1)21-16-22(19-12-6-2-7-13-19)24-23(17-21)20-14-8-3-9-15-20;1-6-2-4-7(5-3-6)11(8,9)10/h1-17H;2-5H,1H3,(H,8,9,10)/q+1;/p-1
InChIKeyCHWQIYKRNSEAJN-UHFFFAOYSA-M
MW480.59 g/mol
LogP7.46
Rot. Bonds4

About 4-methylbenzenesulfonate;2,4,6-triphenylpyrylium

4-methylbenzenesulfonate;2,4,6-triphenylpyrylium (PubChem CID 15181148) has the molecular formula C30H24O4S and a molecular weight of 480.59 g/mol. Its IUPAC name is 4-methylbenzenesulfonate;2,4,6-triphenylpyrylium.

Molecular Properties

Compound Name4-methylbenzenesulfonate;2,4,6-triphenylpyrylium
PubChem CID15181148
Molecular FormulaC30H24O4S
Molecular Weight480.59 g/mol
Exact Mass480.14
IUPAC Name4-methylbenzenesulfonate;2,4,6-triphenylpyrylium
SMILESCc1ccc(S(=O)(=O)[O-])cc1.c1ccc(-c2cc(-c3ccccc3)[o+]c(-c3ccccc3)c2)cc1
InChIInChI=1S/C23H17O.C7H8O3S/c1-4-10-18(11-5-1)21-16-22(19-12-6-2-7-13-19)24-23(17-21)20-14-8-3-9-15-20;1-6-2-4-7(5-3-6)11(8,9)10/h1-17H;2-5H,1H3,(H,8,9,10)/q+1;/p-1
InChIKeyCHWQIYKRNSEAJN-UHFFFAOYSA-M
XLogP7.46
TPSA68.50 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.59
LogP ≤ 57.46
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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Frequently Asked Questions

What is the IUPAC name of 4-methylbenzenesulfonate;2,4,6-triphenylpyrylium?
The IUPAC name of 4-methylbenzenesulfonate;2,4,6-triphenylpyrylium (CID 15181148) is 4-methylbenzenesulfonate;2,4,6-triphenylpyrylium.
What is the SMILES notation for 4-methylbenzenesulfonate;2,4,6-triphenylpyrylium?
The canonical SMILES for 4-methylbenzenesulfonate;2,4,6-triphenylpyrylium is Cc1ccc(S(=O)(=O)[O-])cc1.c1ccc(-c2cc(-c3ccccc3)[o+]c(-c3ccccc3)c2)cc1.
What is the InChIKey of 4-methylbenzenesulfonate;2,4,6-triphenylpyrylium?
The InChIKey is CHWQIYKRNSEAJN-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H17O.C7H8O3S/c1-4-10-18(11-5-1)21-16-22(19-12-6-2-7-13-19)24-23(17-21)20-14-8-3-9-15-20;1-6-2-4-7(5-3-6)11(8,9)10/h1-17H;2-5H,1H3,(H,8,9,10)/q+1;/p-1.
What are the key properties of 4-methylbenzenesulfonate;2,4,6-triphenylpyrylium?
4-methylbenzenesulfonate;2,4,6-triphenylpyrylium has a molecular weight of 480.59 g/mol, XLogP of 7.46, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylbenzenesulfonate;2,4,6-triphenylpyrylium is sourced from PubChem (CID 15181148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).