[(10-oxoanthracen-9-ylidene)amino] 4-methoxybenzenesulfonate

C21H15NO5S — CID 46855321

IUPAC[(10-oxoanthracen-9-ylidene)amino] 4-methoxybenzenesulfonate
SMILESCOc1ccc(S(=O)(=O)ON=C2c3ccccc3C(=O)c3ccccc32)cc1
InChIInChI=1S/C21H15NO5S/c1-26-14-10-12-15(13-11-14)28(24,25)27-22-20-16-6-2-4-8-18(16)21(23)19-9-5-3-7-17(19)20/h2-13H,1H3
InChIKeyOASHMDOXLMTCQP-UHFFFAOYSA-N
MW393.42 g/mol
LogP3.40
Rot. Bonds4

About [(10-oxoanthracen-9-ylidene)amino] 4-methoxybenzenesulfonate

[(10-oxoanthracen-9-ylidene)amino] 4-methoxybenzenesulfonate (PubChem CID 46855321) has the molecular formula C21H15NO5S and a molecular weight of 393.42 g/mol. Its IUPAC name is [(10-oxoanthracen-9-ylidene)amino] 4-methoxybenzenesulfonate.

Molecular Properties

Compound Name[(10-oxoanthracen-9-ylidene)amino] 4-methoxybenzenesulfonate
PubChem CID46855321
Molecular FormulaC21H15NO5S
Molecular Weight393.42 g/mol
Exact Mass393.07
IUPAC Name[(10-oxoanthracen-9-ylidene)amino] 4-methoxybenzenesulfonate
SMILESCOc1ccc(S(=O)(=O)ON=C2c3ccccc3C(=O)c3ccccc32)cc1
InChIInChI=1S/C21H15NO5S/c1-26-14-10-12-15(13-11-14)28(24,25)27-22-20-16-6-2-4-8-18(16)21(23)19-9-5-3-7-17(19)20/h2-13H,1H3
InChIKeyOASHMDOXLMTCQP-UHFFFAOYSA-N
XLogP3.40
TPSA82.03 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.42
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(10-oxoanthracen-9-ylidene)amino] 4-methoxybenzenesulfonate?
The IUPAC name of [(10-oxoanthracen-9-ylidene)amino] 4-methoxybenzenesulfonate (CID 46855321) is [(10-oxoanthracen-9-ylidene)amino] 4-methoxybenzenesulfonate.
What is the SMILES notation for [(10-oxoanthracen-9-ylidene)amino] 4-methoxybenzenesulfonate?
The canonical SMILES for [(10-oxoanthracen-9-ylidene)amino] 4-methoxybenzenesulfonate is COc1ccc(S(=O)(=O)ON=C2c3ccccc3C(=O)c3ccccc32)cc1.
What is the InChIKey of [(10-oxoanthracen-9-ylidene)amino] 4-methoxybenzenesulfonate?
The InChIKey is OASHMDOXLMTCQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15NO5S/c1-26-14-10-12-15(13-11-14)28(24,25)27-22-20-16-6-2-4-8-18(16)21(23)19-9-5-3-7-17(19)20/h2-13H,1H3.
What are the key properties of [(10-oxoanthracen-9-ylidene)amino] 4-methoxybenzenesulfonate?
[(10-oxoanthracen-9-ylidene)amino] 4-methoxybenzenesulfonate has a molecular weight of 393.42 g/mol, XLogP of 3.40, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(10-oxoanthracen-9-ylidene)amino] 4-methoxybenzenesulfonate is sourced from PubChem (CID 46855321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).