2-hydroxy-2-oxoethanesulfonate;2-methyl-4,6-diphenylpyrylium

C20H18O6S — CID 2841317

IUPAC2-hydroxy-2-oxoethanesulfonate;2-methyl-4,6-diphenylpyrylium
SMILESCc1cc(-c2ccccc2)cc(-c2ccccc2)[o+]1.O=C(O)CS(=O)(=O)[O-]
InChIInChI=1S/C18H15O.C2H4O5S/c1-14-12-17(15-8-4-2-5-9-15)13-18(19-14)16-10-6-3-7-11-16;3-2(4)1-8(5,6)7/h2-13H,1H3;1H2,(H,3,4)(H,5,6,7)/q+1;/p-1
InChIKeyNRFQTHURPRUEBR-UHFFFAOYSA-M
MW386.43 g/mol
LogP3.82
Rot. Bonds4

About 2-hydroxy-2-oxoethanesulfonate;2-methyl-4,6-diphenylpyrylium

2-hydroxy-2-oxoethanesulfonate;2-methyl-4,6-diphenylpyrylium (PubChem CID 2841317) has the molecular formula C20H18O6S and a molecular weight of 386.43 g/mol. Its IUPAC name is 2-hydroxy-2-oxoethanesulfonate;2-methyl-4,6-diphenylpyrylium.

Molecular Properties

Compound Name2-hydroxy-2-oxoethanesulfonate;2-methyl-4,6-diphenylpyrylium
PubChem CID2841317
Molecular FormulaC20H18O6S
Molecular Weight386.43 g/mol
Exact Mass386.08
IUPAC Name2-hydroxy-2-oxoethanesulfonate;2-methyl-4,6-diphenylpyrylium
SMILESCc1cc(-c2ccccc2)cc(-c2ccccc2)[o+]1.O=C(O)CS(=O)(=O)[O-]
InChIInChI=1S/C18H15O.C2H4O5S/c1-14-12-17(15-8-4-2-5-9-15)13-18(19-14)16-10-6-3-7-11-16;3-2(4)1-8(5,6)7/h2-13H,1H3;1H2,(H,3,4)(H,5,6,7)/q+1;/p-1
InChIKeyNRFQTHURPRUEBR-UHFFFAOYSA-M
XLogP3.82
TPSA105.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.43
LogP ≤ 53.82
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-2-oxoethanesulfonate;2-methyl-4,6-diphenylpyrylium?
The IUPAC name of 2-hydroxy-2-oxoethanesulfonate;2-methyl-4,6-diphenylpyrylium (CID 2841317) is 2-hydroxy-2-oxoethanesulfonate;2-methyl-4,6-diphenylpyrylium.
What is the SMILES notation for 2-hydroxy-2-oxoethanesulfonate;2-methyl-4,6-diphenylpyrylium?
The canonical SMILES for 2-hydroxy-2-oxoethanesulfonate;2-methyl-4,6-diphenylpyrylium is Cc1cc(-c2ccccc2)cc(-c2ccccc2)[o+]1.O=C(O)CS(=O)(=O)[O-].
What is the InChIKey of 2-hydroxy-2-oxoethanesulfonate;2-methyl-4,6-diphenylpyrylium?
The InChIKey is NRFQTHURPRUEBR-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H15O.C2H4O5S/c1-14-12-17(15-8-4-2-5-9-15)13-18(19-14)16-10-6-3-7-11-16;3-2(4)1-8(5,6)7/h2-13H,1H3;1H2,(H,3,4)(H,5,6,7)/q+1;/p-1.
What are the key properties of 2-hydroxy-2-oxoethanesulfonate;2-methyl-4,6-diphenylpyrylium?
2-hydroxy-2-oxoethanesulfonate;2-methyl-4,6-diphenylpyrylium has a molecular weight of 386.43 g/mol, XLogP of 3.82, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-2-oxoethanesulfonate;2-methyl-4,6-diphenylpyrylium is sourced from PubChem (CID 2841317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).