anthracen-9-yl 3-methoxybenzenesulfonate

C21H16O4S — CID 23729679

IUPACanthracen-9-yl 3-methoxybenzenesulfonate
SMILESCOc1cccc(S(=O)(=O)Oc2c3ccccc3cc3ccccc23)c1
InChIInChI=1S/C21H16O4S/c1-24-17-9-6-10-18(14-17)26(22,23)25-21-19-11-4-2-7-15(19)13-16-8-3-5-12-20(16)21/h2-14H,1H3
InChIKeyYJAFFQFGYQYJJQ-UHFFFAOYSA-N
MW364.42 g/mol
LogP4.77
Rot. Bonds4

About anthracen-9-yl 3-methoxybenzenesulfonate

anthracen-9-yl 3-methoxybenzenesulfonate (PubChem CID 23729679) has the molecular formula C21H16O4S and a molecular weight of 364.42 g/mol. Its IUPAC name is anthracen-9-yl 3-methoxybenzenesulfonate.

Molecular Properties

Compound Nameanthracen-9-yl 3-methoxybenzenesulfonate
PubChem CID23729679
Molecular FormulaC21H16O4S
Molecular Weight364.42 g/mol
Exact Mass364.08
IUPAC Nameanthracen-9-yl 3-methoxybenzenesulfonate
SMILESCOc1cccc(S(=O)(=O)Oc2c3ccccc3cc3ccccc23)c1
InChIInChI=1S/C21H16O4S/c1-24-17-9-6-10-18(14-17)26(22,23)25-21-19-11-4-2-7-15(19)13-16-8-3-5-12-20(16)21/h2-14H,1H3
InChIKeyYJAFFQFGYQYJJQ-UHFFFAOYSA-N
XLogP4.77
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.42
LogP ≤ 54.77
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 anthracen-9-yl 3-methoxybenzenesulfonate?
The IUPAC name of anthracen-9-yl 3-methoxybenzenesulfonate (CID 23729679) is anthracen-9-yl 3-methoxybenzenesulfonate.
What is the SMILES notation for anthracen-9-yl 3-methoxybenzenesulfonate?
The canonical SMILES for anthracen-9-yl 3-methoxybenzenesulfonate is COc1cccc(S(=O)(=O)Oc2c3ccccc3cc3ccccc23)c1.
What is the InChIKey of anthracen-9-yl 3-methoxybenzenesulfonate?
The InChIKey is YJAFFQFGYQYJJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16O4S/c1-24-17-9-6-10-18(14-17)26(22,23)25-21-19-11-4-2-7-15(19)13-16-8-3-5-12-20(16)21/h2-14H,1H3.
What are the key properties of anthracen-9-yl 3-methoxybenzenesulfonate?
anthracen-9-yl 3-methoxybenzenesulfonate has a molecular weight of 364.42 g/mol, XLogP of 4.77, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for anthracen-9-yl 3-methoxybenzenesulfonate is sourced from PubChem (CID 23729679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).