5-(2,6-diphenylpyrylium-4-yl)thiophene-2-sulfonate

C21H14O4S2 — CID 3722061

IUPAC5-(2,6-diphenylpyrylium-4-yl)thiophene-2-sulfonate
SMILESO=S(=O)([O-])c1ccc(-c2cc(-c3ccccc3)[o+]c(-c3ccccc3)c2)s1
InChIInChI=1S/C21H14O4S2/c22-27(23,24)21-12-11-20(26-21)17-13-18(15-7-3-1-4-8-15)25-19(14-17)16-9-5-2-6-10-16/h1-14H
InChIKeyIGXMXTYVHYJESI-UHFFFAOYSA-N
MW394.47 g/mol
LogP5.53
Rot. Bonds4

About 5-(2,6-diphenylpyrylium-4-yl)thiophene-2-sulfonate

5-(2,6-diphenylpyrylium-4-yl)thiophene-2-sulfonate (PubChem CID 3722061) has the molecular formula C21H14O4S2 and a molecular weight of 394.47 g/mol. Its IUPAC name is 5-(2,6-diphenylpyrylium-4-yl)thiophene-2-sulfonate.

Molecular Properties

Compound Name5-(2,6-diphenylpyrylium-4-yl)thiophene-2-sulfonate
PubChem CID3722061
Molecular FormulaC21H14O4S2
Molecular Weight394.47 g/mol
Exact Mass394.03
IUPAC Name5-(2,6-diphenylpyrylium-4-yl)thiophene-2-sulfonate
SMILESO=S(=O)([O-])c1ccc(-c2cc(-c3ccccc3)[o+]c(-c3ccccc3)c2)s1
InChIInChI=1S/C21H14O4S2/c22-27(23,24)21-12-11-20(26-21)17-13-18(15-7-3-1-4-8-15)25-19(14-17)16-9-5-2-6-10-16/h1-14H
InChIKeyIGXMXTYVHYJESI-UHFFFAOYSA-N
XLogP5.53
TPSA68.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.47
LogP ≤ 55.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

5-(5-thiophen-2-ylthiophen-2-yl)thiophene-2-sulfonate
CID 19788970
tetraphenylboranuide;2,4,6-triphenylpyrylium
CID 139713157
2-[3,5-bis(5-phenylthiophen-2-yl)phenyl]-5-phenylthiophene
CID 11734344
2-(4-methylphenyl)-4,6-diphenylpyrylium perchlorate
CID 12627136
2,5-bis(3,5-diphenylphenyl)thiophene
CID 175285531
sodium 5-chlorothiophene-2-sulfonate
CID 23683591
2,6-bis(4-methoxyphenyl)-4-phenylpyrylium;trifluoromethanesulfonate
CID 44888171
chromium(6+);hexakis(octalene-1-sulfonate)
CID 157485438
3-(5-sulfamoylthiophen-2-yl)benzoic acid
CID 70941381
2-hydroxy-2-oxoethanesulfonate;2-methyl-4,6-diphenylpyrylium
CID 2841317
4,5-diphenylthiophene-2-sulfonyl chloride
CID 22400918
2,4-bis(4-fluorophenyl)-6-phenylpyrylium
CID 134911591

Frequently Asked Questions

What is the IUPAC name of 5-(2,6-diphenylpyrylium-4-yl)thiophene-2-sulfonate?
The IUPAC name of 5-(2,6-diphenylpyrylium-4-yl)thiophene-2-sulfonate (CID 3722061) is 5-(2,6-diphenylpyrylium-4-yl)thiophene-2-sulfonate.
What is the SMILES notation for 5-(2,6-diphenylpyrylium-4-yl)thiophene-2-sulfonate?
The canonical SMILES for 5-(2,6-diphenylpyrylium-4-yl)thiophene-2-sulfonate is O=S(=O)([O-])c1ccc(-c2cc(-c3ccccc3)[o+]c(-c3ccccc3)c2)s1.
What is the InChIKey of 5-(2,6-diphenylpyrylium-4-yl)thiophene-2-sulfonate?
The InChIKey is IGXMXTYVHYJESI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14O4S2/c22-27(23,24)21-12-11-20(26-21)17-13-18(15-7-3-1-4-8-15)25-19(14-17)16-9-5-2-6-10-16/h1-14H.
What are the key properties of 5-(2,6-diphenylpyrylium-4-yl)thiophene-2-sulfonate?
5-(2,6-diphenylpyrylium-4-yl)thiophene-2-sulfonate has a molecular weight of 394.47 g/mol, XLogP of 5.53, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,6-diphenylpyrylium-4-yl)thiophene-2-sulfonate is sourced from PubChem (CID 3722061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).