2,3-dimethyl-1-(4-methylsulfonylphenyl)anthracene

C23H20O2S — CID 150509374

IUPAC2,3-dimethyl-1-(4-methylsulfonylphenyl)anthracene
SMILESCc1cc2cc3ccccc3cc2c(-c2ccc(S(C)(=O)=O)cc2)c1C
InChIInChI=1S/C23H20O2S/c1-15-12-20-13-18-6-4-5-7-19(18)14-22(20)23(16(15)2)17-8-10-21(11-9-17)26(3,24)25/h4-14H,1-3H3
InChIKeyHZMWUTIQMWRVBN-UHFFFAOYSA-N
MW360.48 g/mol
LogP5.68
Rot. Bonds2

About 2,3-dimethyl-1-(4-methylsulfonylphenyl)anthracene

2,3-dimethyl-1-(4-methylsulfonylphenyl)anthracene (PubChem CID 150509374) has the molecular formula C23H20O2S and a molecular weight of 360.48 g/mol. Its IUPAC name is 2,3-dimethyl-1-(4-methylsulfonylphenyl)anthracene.

Molecular Properties

Compound Name2,3-dimethyl-1-(4-methylsulfonylphenyl)anthracene
PubChem CID150509374
Molecular FormulaC23H20O2S
Molecular Weight360.48 g/mol
Exact Mass360.12
IUPAC Name2,3-dimethyl-1-(4-methylsulfonylphenyl)anthracene
SMILESCc1cc2cc3ccccc3cc2c(-c2ccc(S(C)(=O)=O)cc2)c1C
InChIInChI=1S/C23H20O2S/c1-15-12-20-13-18-6-4-5-7-19(18)14-22(20)23(16(15)2)17-8-10-21(11-9-17)26(3,24)25/h4-14H,1-3H3
InChIKeyHZMWUTIQMWRVBN-UHFFFAOYSA-N
XLogP5.68
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.48
LogP ≤ 55.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 2,3-dimethyl-1-(4-methylsulfonylphenyl)anthracene?
The IUPAC name of 2,3-dimethyl-1-(4-methylsulfonylphenyl)anthracene (CID 150509374) is 2,3-dimethyl-1-(4-methylsulfonylphenyl)anthracene.
What is the SMILES notation for 2,3-dimethyl-1-(4-methylsulfonylphenyl)anthracene?
The canonical SMILES for 2,3-dimethyl-1-(4-methylsulfonylphenyl)anthracene is Cc1cc2cc3ccccc3cc2c(-c2ccc(S(C)(=O)=O)cc2)c1C.
What is the InChIKey of 2,3-dimethyl-1-(4-methylsulfonylphenyl)anthracene?
The InChIKey is HZMWUTIQMWRVBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20O2S/c1-15-12-20-13-18-6-4-5-7-19(18)14-22(20)23(16(15)2)17-8-10-21(11-9-17)26(3,24)25/h4-14H,1-3H3.
What are the key properties of 2,3-dimethyl-1-(4-methylsulfonylphenyl)anthracene?
2,3-dimethyl-1-(4-methylsulfonylphenyl)anthracene has a molecular weight of 360.48 g/mol, XLogP of 5.68, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethyl-1-(4-methylsulfonylphenyl)anthracene is sourced from PubChem (CID 150509374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).