1-(4-methylphenyl)sulfonylpyrene

C23H16O2S — CID 162418417

IUPAC1-(4-methylphenyl)sulfonylpyrene
SMILESCc1ccc(S(=O)(=O)c2ccc3ccc4cccc5ccc2c3c45)cc1
InChIInChI=1S/C23H16O2S/c1-15-5-11-19(12-6-15)26(24,25)21-14-10-18-8-7-16-3-2-4-17-9-13-20(21)23(18)22(16)17/h2-14H,1H3
InChIKeyHUHFWRGYQUWGPX-UHFFFAOYSA-N
MW356.45 g/mol
LogP5.73
Rot. Bonds2

About 1-(4-methylphenyl)sulfonylpyrene

1-(4-methylphenyl)sulfonylpyrene (PubChem CID 162418417) has the molecular formula C23H16O2S and a molecular weight of 356.45 g/mol. Its IUPAC name is 1-(4-methylphenyl)sulfonylpyrene.

Molecular Properties

Compound Name1-(4-methylphenyl)sulfonylpyrene
PubChem CID162418417
Molecular FormulaC23H16O2S
Molecular Weight356.45 g/mol
Exact Mass356.09
IUPAC Name1-(4-methylphenyl)sulfonylpyrene
SMILESCc1ccc(S(=O)(=O)c2ccc3ccc4cccc5ccc2c3c45)cc1
InChIInChI=1S/C23H16O2S/c1-15-5-11-19(12-6-15)26(24,25)21-14-10-18-8-7-16-3-2-4-17-9-13-20(21)23(18)22(16)17/h2-14H,1H3
InChIKeyHUHFWRGYQUWGPX-UHFFFAOYSA-N
XLogP5.73
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.45
LogP ≤ 55.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)sulfonylpyrene?
The IUPAC name of 1-(4-methylphenyl)sulfonylpyrene (CID 162418417) is 1-(4-methylphenyl)sulfonylpyrene.
What is the SMILES notation for 1-(4-methylphenyl)sulfonylpyrene?
The canonical SMILES for 1-(4-methylphenyl)sulfonylpyrene is Cc1ccc(S(=O)(=O)c2ccc3ccc4cccc5ccc2c3c45)cc1.
What is the InChIKey of 1-(4-methylphenyl)sulfonylpyrene?
The InChIKey is HUHFWRGYQUWGPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16O2S/c1-15-5-11-19(12-6-15)26(24,25)21-14-10-18-8-7-16-3-2-4-17-9-13-20(21)23(18)22(16)17/h2-14H,1H3.
What are the key properties of 1-(4-methylphenyl)sulfonylpyrene?
1-(4-methylphenyl)sulfonylpyrene has a molecular weight of 356.45 g/mol, XLogP of 5.73, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)sulfonylpyrene is sourced from PubChem (CID 162418417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).