9-methyl-10-(4-methylnaphthalen-1-yl)sulfonylanthracene

C26H20O2S — CID 163837804

IUPAC9-methyl-10-(4-methylnaphthalen-1-yl)sulfonylanthracene
SMILESCc1ccc(S(=O)(=O)c2c3ccccc3c(C)c3ccccc23)c2ccccc12
InChIInChI=1S/C26H20O2S/c1-17-15-16-25(22-12-6-3-9-19(17)22)29(27,28)26-23-13-7-4-10-20(23)18(2)21-11-5-8-14-24(21)26/h3-16H,1-2H3
InChIKeyOJHYFGIUWOFCNZ-UHFFFAOYSA-N
MW396.51 g/mol
LogP6.60
Rot. Bonds2

About 9-methyl-10-(4-methylnaphthalen-1-yl)sulfonylanthracene

9-methyl-10-(4-methylnaphthalen-1-yl)sulfonylanthracene (PubChem CID 163837804) has the molecular formula C26H20O2S and a molecular weight of 396.51 g/mol. Its IUPAC name is 9-methyl-10-(4-methylnaphthalen-1-yl)sulfonylanthracene.

Molecular Properties

Compound Name9-methyl-10-(4-methylnaphthalen-1-yl)sulfonylanthracene
PubChem CID163837804
Molecular FormulaC26H20O2S
Molecular Weight396.51 g/mol
Exact Mass396.12
IUPAC Name9-methyl-10-(4-methylnaphthalen-1-yl)sulfonylanthracene
SMILESCc1ccc(S(=O)(=O)c2c3ccccc3c(C)c3ccccc23)c2ccccc12
InChIInChI=1S/C26H20O2S/c1-17-15-16-25(22-12-6-3-9-19(17)22)29(27,28)26-23-13-7-4-10-20(23)18(2)21-11-5-8-14-24(21)26/h3-16H,1-2H3
InChIKeyOJHYFGIUWOFCNZ-UHFFFAOYSA-N
XLogP6.60
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.51
LogP ≤ 56.60
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 9-methyl-10-(4-methylnaphthalen-1-yl)sulfonylanthracene?
The IUPAC name of 9-methyl-10-(4-methylnaphthalen-1-yl)sulfonylanthracene (CID 163837804) is 9-methyl-10-(4-methylnaphthalen-1-yl)sulfonylanthracene.
What is the SMILES notation for 9-methyl-10-(4-methylnaphthalen-1-yl)sulfonylanthracene?
The canonical SMILES for 9-methyl-10-(4-methylnaphthalen-1-yl)sulfonylanthracene is Cc1ccc(S(=O)(=O)c2c3ccccc3c(C)c3ccccc23)c2ccccc12.
What is the InChIKey of 9-methyl-10-(4-methylnaphthalen-1-yl)sulfonylanthracene?
The InChIKey is OJHYFGIUWOFCNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20O2S/c1-17-15-16-25(22-12-6-3-9-19(17)22)29(27,28)26-23-13-7-4-10-20(23)18(2)21-11-5-8-14-24(21)26/h3-16H,1-2H3.
What are the key properties of 9-methyl-10-(4-methylnaphthalen-1-yl)sulfonylanthracene?
9-methyl-10-(4-methylnaphthalen-1-yl)sulfonylanthracene has a molecular weight of 396.51 g/mol, XLogP of 6.60, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-methyl-10-(4-methylnaphthalen-1-yl)sulfonylanthracene is sourced from PubChem (CID 163837804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).