2,5-di(anthracen-9-yl)-3-methylsulfonylthiophene

C33H22O2S2 — CID 88910841

IUPAC2,5-di(anthracen-9-yl)-3-methylsulfonylthiophene
SMILESCS(=O)(=O)c1cc(-c2c3ccccc3cc3ccccc23)sc1-c1c2ccccc2cc2ccccc12
InChIInChI=1S/C33H22O2S2/c1-37(34,35)30-20-29(31-25-14-6-2-10-21(25)18-22-11-3-7-15-26(22)31)36-33(30)32-27-16-8-4-12-23(27)19-24-13-5-9-17-28(24)32/h2-20H,1H3
InChIKeyLUAQJUAIYCVHAI-UHFFFAOYSA-N
MW514.67 g/mol
LogP9.10
Rot. Bonds3

About 2,5-di(anthracen-9-yl)-3-methylsulfonylthiophene

2,5-di(anthracen-9-yl)-3-methylsulfonylthiophene (PubChem CID 88910841) has the molecular formula C33H22O2S2 and a molecular weight of 514.67 g/mol. Its IUPAC name is 2,5-di(anthracen-9-yl)-3-methylsulfonylthiophene.

Molecular Properties

Compound Name2,5-di(anthracen-9-yl)-3-methylsulfonylthiophene
PubChem CID88910841
Molecular FormulaC33H22O2S2
Molecular Weight514.67 g/mol
Exact Mass514.11
IUPAC Name2,5-di(anthracen-9-yl)-3-methylsulfonylthiophene
SMILESCS(=O)(=O)c1cc(-c2c3ccccc3cc3ccccc23)sc1-c1c2ccccc2cc2ccccc12
InChIInChI=1S/C33H22O2S2/c1-37(34,35)30-20-29(31-25-14-6-2-10-21(25)18-22-11-3-7-15-26(22)31)36-33(30)32-27-16-8-4-12-23(27)19-24-13-5-9-17-28(24)32/h2-20H,1H3
InChIKeyLUAQJUAIYCVHAI-UHFFFAOYSA-N
XLogP9.10
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.67
LogP ≤ 59.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,5-di(anthracen-9-yl)-3-methylsulfonylthiophene?
The IUPAC name of 2,5-di(anthracen-9-yl)-3-methylsulfonylthiophene (CID 88910841) is 2,5-di(anthracen-9-yl)-3-methylsulfonylthiophene.
What is the SMILES notation for 2,5-di(anthracen-9-yl)-3-methylsulfonylthiophene?
The canonical SMILES for 2,5-di(anthracen-9-yl)-3-methylsulfonylthiophene is CS(=O)(=O)c1cc(-c2c3ccccc3cc3ccccc23)sc1-c1c2ccccc2cc2ccccc12.
What is the InChIKey of 2,5-di(anthracen-9-yl)-3-methylsulfonylthiophene?
The InChIKey is LUAQJUAIYCVHAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H22O2S2/c1-37(34,35)30-20-29(31-25-14-6-2-10-21(25)18-22-11-3-7-15-26(22)31)36-33(30)32-27-16-8-4-12-23(27)19-24-13-5-9-17-28(24)32/h2-20H,1H3.
What are the key properties of 2,5-di(anthracen-9-yl)-3-methylsulfonylthiophene?
2,5-di(anthracen-9-yl)-3-methylsulfonylthiophene has a molecular weight of 514.67 g/mol, XLogP of 9.10, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-di(anthracen-9-yl)-3-methylsulfonylthiophene is sourced from PubChem (CID 88910841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).