2-(4-methylphenyl)sulfonylanthracene-1,4-diol

C21H16O4S — CID 44562748

IUPAC2-(4-methylphenyl)sulfonylanthracene-1,4-diol
SMILESCc1ccc(S(=O)(=O)c2cc(O)c3cc4ccccc4cc3c2O)cc1
InChIInChI=1S/C21H16O4S/c1-13-6-8-16(9-7-13)26(24,25)20-12-19(22)17-10-14-4-2-3-5-15(14)11-18(17)21(20)23/h2-12,22-23H,1H3
InChIKeyDKOISANXNBXJMG-UHFFFAOYSA-N
MW364.42 g/mol
LogP4.55
Rot. Bonds2

About 2-(4-methylphenyl)sulfonylanthracene-1,4-diol

2-(4-methylphenyl)sulfonylanthracene-1,4-diol (PubChem CID 44562748) has the molecular formula C21H16O4S and a molecular weight of 364.42 g/mol. Its IUPAC name is 2-(4-methylphenyl)sulfonylanthracene-1,4-diol.

Molecular Properties

Compound Name2-(4-methylphenyl)sulfonylanthracene-1,4-diol
PubChem CID44562748
Molecular FormulaC21H16O4S
Molecular Weight364.42 g/mol
Exact Mass364.08
IUPAC Name2-(4-methylphenyl)sulfonylanthracene-1,4-diol
SMILESCc1ccc(S(=O)(=O)c2cc(O)c3cc4ccccc4cc3c2O)cc1
InChIInChI=1S/C21H16O4S/c1-13-6-8-16(9-7-13)26(24,25)20-12-19(22)17-10-14-4-2-3-5-15(14)11-18(17)21(20)23/h2-12,22-23H,1H3
InChIKeyDKOISANXNBXJMG-UHFFFAOYSA-N
XLogP4.55
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.42
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methylphenyl)sulfonylanthracene-1,4-diol?
The IUPAC name of 2-(4-methylphenyl)sulfonylanthracene-1,4-diol (CID 44562748) is 2-(4-methylphenyl)sulfonylanthracene-1,4-diol.
What is the SMILES notation for 2-(4-methylphenyl)sulfonylanthracene-1,4-diol?
The canonical SMILES for 2-(4-methylphenyl)sulfonylanthracene-1,4-diol is Cc1ccc(S(=O)(=O)c2cc(O)c3cc4ccccc4cc3c2O)cc1.
What is the InChIKey of 2-(4-methylphenyl)sulfonylanthracene-1,4-diol?
The InChIKey is DKOISANXNBXJMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16O4S/c1-13-6-8-16(9-7-13)26(24,25)20-12-19(22)17-10-14-4-2-3-5-15(14)11-18(17)21(20)23/h2-12,22-23H,1H3.
What are the key properties of 2-(4-methylphenyl)sulfonylanthracene-1,4-diol?
2-(4-methylphenyl)sulfonylanthracene-1,4-diol has a molecular weight of 364.42 g/mol, XLogP of 4.55, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylphenyl)sulfonylanthracene-1,4-diol is sourced from PubChem (CID 44562748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).