2-[(4-hydroxy-9,10-dioxoanthracen-1-yl)amino]-6-methylbenzenesulfonic acid

C21H15NO6S — CID 3020523

IUPAC2-[(4-hydroxy-9,10-dioxoanthracen-1-yl)amino]-6-methylbenzenesulfonic acid
SMILESCc1cccc(Nc2ccc(O)c3c2C(=O)c2ccccc2C3=O)c1S(=O)(=O)O
InChIInChI=1S/C21H15NO6S/c1-11-5-4-8-15(21(11)29(26,27)28)22-14-9-10-16(23)18-17(14)19(24)12-6-2-3-7-13(12)20(18)25/h2-10,22-23H,1H3,(H,26,27,28)
InChIKeyURYBIKJEJMJYGS-UHFFFAOYSA-N
MW409.42 g/mol
LogP3.47
Rot. Bonds3

About 2-[(4-hydroxy-9,10-dioxoanthracen-1-yl)amino]-6-methylbenzenesulfonic acid

2-[(4-hydroxy-9,10-dioxoanthracen-1-yl)amino]-6-methylbenzenesulfonic acid (PubChem CID 3020523) has the molecular formula C21H15NO6S and a molecular weight of 409.42 g/mol. Its IUPAC name is 2-[(4-hydroxy-9,10-dioxoanthracen-1-yl)amino]-6-methylbenzenesulfonic acid.

Molecular Properties

Compound Name2-[(4-hydroxy-9,10-dioxoanthracen-1-yl)amino]-6-methylbenzenesulfonic acid
PubChem CID3020523
Molecular FormulaC21H15NO6S
Molecular Weight409.42 g/mol
Exact Mass409.06
IUPAC Name2-[(4-hydroxy-9,10-dioxoanthracen-1-yl)amino]-6-methylbenzenesulfonic acid
SMILESCc1cccc(Nc2ccc(O)c3c2C(=O)c2ccccc2C3=O)c1S(=O)(=O)O
InChIInChI=1S/C21H15NO6S/c1-11-5-4-8-15(21(11)29(26,27)28)22-14-9-10-16(23)18-17(14)19(24)12-6-2-3-7-13(12)20(18)25/h2-10,22-23H,1H3,(H,26,27,28)
InChIKeyURYBIKJEJMJYGS-UHFFFAOYSA-N
XLogP3.47
TPSA120.77 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.42
LogP ≤ 53.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-hydroxy-9,10-dioxoanthracen-1-yl)amino]-6-methylbenzenesulfonic acid?
The IUPAC name of 2-[(4-hydroxy-9,10-dioxoanthracen-1-yl)amino]-6-methylbenzenesulfonic acid (CID 3020523) is 2-[(4-hydroxy-9,10-dioxoanthracen-1-yl)amino]-6-methylbenzenesulfonic acid.
What is the SMILES notation for 2-[(4-hydroxy-9,10-dioxoanthracen-1-yl)amino]-6-methylbenzenesulfonic acid?
The canonical SMILES for 2-[(4-hydroxy-9,10-dioxoanthracen-1-yl)amino]-6-methylbenzenesulfonic acid is Cc1cccc(Nc2ccc(O)c3c2C(=O)c2ccccc2C3=O)c1S(=O)(=O)O.
What is the InChIKey of 2-[(4-hydroxy-9,10-dioxoanthracen-1-yl)amino]-6-methylbenzenesulfonic acid?
The InChIKey is URYBIKJEJMJYGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15NO6S/c1-11-5-4-8-15(21(11)29(26,27)28)22-14-9-10-16(23)18-17(14)19(24)12-6-2-3-7-13(12)20(18)25/h2-10,22-23H,1H3,(H,26,27,28).
What are the key properties of 2-[(4-hydroxy-9,10-dioxoanthracen-1-yl)amino]-6-methylbenzenesulfonic acid?
2-[(4-hydroxy-9,10-dioxoanthracen-1-yl)amino]-6-methylbenzenesulfonic acid has a molecular weight of 409.42 g/mol, XLogP of 3.47, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-hydroxy-9,10-dioxoanthracen-1-yl)amino]-6-methylbenzenesulfonic acid is sourced from PubChem (CID 3020523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).