(10-chloroanthracen-9-yl) 4-methoxybenzenesulfonate

C21H15ClO4S — CID 23729780

IUPAC(10-chloroanthracen-9-yl) 4-methoxybenzenesulfonate
SMILESCOc1ccc(S(=O)(=O)Oc2c3ccccc3c(Cl)c3ccccc23)cc1
InChIInChI=1S/C21H15ClO4S/c1-25-14-10-12-15(13-11-14)27(23,24)26-21-18-8-4-2-6-16(18)20(22)17-7-3-5-9-19(17)21/h2-13H,1H3
InChIKeyBNLYIBCPXAKZPE-UHFFFAOYSA-N
MW398.87 g/mol
LogP5.42
Rot. Bonds4

About (10-chloroanthracen-9-yl) 4-methoxybenzenesulfonate

(10-chloroanthracen-9-yl) 4-methoxybenzenesulfonate (PubChem CID 23729780) has the molecular formula C21H15ClO4S and a molecular weight of 398.87 g/mol. Its IUPAC name is (10-chloroanthracen-9-yl) 4-methoxybenzenesulfonate.

Molecular Properties

Compound Name(10-chloroanthracen-9-yl) 4-methoxybenzenesulfonate
PubChem CID23729780
Molecular FormulaC21H15ClO4S
Molecular Weight398.87 g/mol
Exact Mass398.04
IUPAC Name(10-chloroanthracen-9-yl) 4-methoxybenzenesulfonate
SMILESCOc1ccc(S(=O)(=O)Oc2c3ccccc3c(Cl)c3ccccc23)cc1
InChIInChI=1S/C21H15ClO4S/c1-25-14-10-12-15(13-11-14)27(23,24)26-21-18-8-4-2-6-16(18)20(22)17-7-3-5-9-19(17)21/h2-13H,1H3
InChIKeyBNLYIBCPXAKZPE-UHFFFAOYSA-N
XLogP5.42
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.87
LogP ≤ 55.42
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 (10-chloroanthracen-9-yl) 4-methoxybenzenesulfonate?
The IUPAC name of (10-chloroanthracen-9-yl) 4-methoxybenzenesulfonate (CID 23729780) is (10-chloroanthracen-9-yl) 4-methoxybenzenesulfonate.
What is the SMILES notation for (10-chloroanthracen-9-yl) 4-methoxybenzenesulfonate?
The canonical SMILES for (10-chloroanthracen-9-yl) 4-methoxybenzenesulfonate is COc1ccc(S(=O)(=O)Oc2c3ccccc3c(Cl)c3ccccc23)cc1.
What is the InChIKey of (10-chloroanthracen-9-yl) 4-methoxybenzenesulfonate?
The InChIKey is BNLYIBCPXAKZPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15ClO4S/c1-25-14-10-12-15(13-11-14)27(23,24)26-21-18-8-4-2-6-16(18)20(22)17-7-3-5-9-19(17)21/h2-13H,1H3.
What are the key properties of (10-chloroanthracen-9-yl) 4-methoxybenzenesulfonate?
(10-chloroanthracen-9-yl) 4-methoxybenzenesulfonate has a molecular weight of 398.87 g/mol, XLogP of 5.42, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (10-chloroanthracen-9-yl) 4-methoxybenzenesulfonate is sourced from PubChem (CID 23729780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).