(4,5-dichloroanthracen-9-yl) 4-methoxybenzenesulfonate

C21H14Cl2O4S — CID 23729893

IUPAC(4,5-dichloroanthracen-9-yl) 4-methoxybenzenesulfonate
SMILESCOc1ccc(S(=O)(=O)Oc2c3cccc(Cl)c3cc3c(Cl)cccc23)cc1
InChIInChI=1S/C21H14Cl2O4S/c1-26-13-8-10-14(11-9-13)28(24,25)27-21-15-4-2-6-19(22)17(15)12-18-16(21)5-3-7-20(18)23/h2-12H,1H3
InChIKeyOGDWBJODPXLKPC-UHFFFAOYSA-N
MW433.31 g/mol
LogP6.08
Rot. Bonds4

About (4,5-dichloroanthracen-9-yl) 4-methoxybenzenesulfonate

(4,5-dichloroanthracen-9-yl) 4-methoxybenzenesulfonate (PubChem CID 23729893) has the molecular formula C21H14Cl2O4S and a molecular weight of 433.31 g/mol. Its IUPAC name is (4,5-dichloroanthracen-9-yl) 4-methoxybenzenesulfonate.

Molecular Properties

Compound Name(4,5-dichloroanthracen-9-yl) 4-methoxybenzenesulfonate
PubChem CID23729893
Molecular FormulaC21H14Cl2O4S
Molecular Weight433.31 g/mol
Exact Mass432.00
IUPAC Name(4,5-dichloroanthracen-9-yl) 4-methoxybenzenesulfonate
SMILESCOc1ccc(S(=O)(=O)Oc2c3cccc(Cl)c3cc3c(Cl)cccc23)cc1
InChIInChI=1S/C21H14Cl2O4S/c1-26-13-8-10-14(11-9-13)28(24,25)27-21-15-4-2-6-19(22)17(15)12-18-16(21)5-3-7-20(18)23/h2-12H,1H3
InChIKeyOGDWBJODPXLKPC-UHFFFAOYSA-N
XLogP6.08
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.31
LogP ≤ 56.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4,5-dichloroanthracen-9-yl) 4-methoxybenzenesulfonate?
The IUPAC name of (4,5-dichloroanthracen-9-yl) 4-methoxybenzenesulfonate (CID 23729893) is (4,5-dichloroanthracen-9-yl) 4-methoxybenzenesulfonate.
What is the SMILES notation for (4,5-dichloroanthracen-9-yl) 4-methoxybenzenesulfonate?
The canonical SMILES for (4,5-dichloroanthracen-9-yl) 4-methoxybenzenesulfonate is COc1ccc(S(=O)(=O)Oc2c3cccc(Cl)c3cc3c(Cl)cccc23)cc1.
What is the InChIKey of (4,5-dichloroanthracen-9-yl) 4-methoxybenzenesulfonate?
The InChIKey is OGDWBJODPXLKPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14Cl2O4S/c1-26-13-8-10-14(11-9-13)28(24,25)27-21-15-4-2-6-19(22)17(15)12-18-16(21)5-3-7-20(18)23/h2-12H,1H3.
What are the key properties of (4,5-dichloroanthracen-9-yl) 4-methoxybenzenesulfonate?
(4,5-dichloroanthracen-9-yl) 4-methoxybenzenesulfonate has a molecular weight of 433.31 g/mol, XLogP of 6.08, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4,5-dichloroanthracen-9-yl) 4-methoxybenzenesulfonate is sourced from PubChem (CID 23729893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).