4-(2-methoxyanilino)-9,10-dioxoanthracene-2-sulfonic acid

C21H15NO6S — CID 102346979

IUPAC4-(2-methoxyanilino)-9,10-dioxoanthracene-2-sulfonic acid
SMILESCOc1ccccc1Nc1cc(S(=O)(=O)O)cc2c1C(=O)c1ccccc1C2=O
InChIInChI=1S/C21H15NO6S/c1-28-18-9-5-4-8-16(18)22-17-11-12(29(25,26)27)10-15-19(17)21(24)14-7-3-2-6-13(14)20(15)23/h2-11,22H,1H3,(H,25,26,27)
InChIKeyWEMQUUXLGGGNHY-UHFFFAOYSA-N
MW409.42 g/mol
LogP3.46
Rot. Bonds4

About 4-(2-methoxyanilino)-9,10-dioxoanthracene-2-sulfonic acid

4-(2-methoxyanilino)-9,10-dioxoanthracene-2-sulfonic acid (PubChem CID 102346979) has the molecular formula C21H15NO6S and a molecular weight of 409.42 g/mol. Its IUPAC name is 4-(2-methoxyanilino)-9,10-dioxoanthracene-2-sulfonic acid.

Molecular Properties

Compound Name4-(2-methoxyanilino)-9,10-dioxoanthracene-2-sulfonic acid
PubChem CID102346979
Molecular FormulaC21H15NO6S
Molecular Weight409.42 g/mol
Exact Mass409.06
IUPAC Name4-(2-methoxyanilino)-9,10-dioxoanthracene-2-sulfonic acid
SMILESCOc1ccccc1Nc1cc(S(=O)(=O)O)cc2c1C(=O)c1ccccc1C2=O
InChIInChI=1S/C21H15NO6S/c1-28-18-9-5-4-8-16(18)22-17-11-12(29(25,26)27)10-15-19(17)21(24)14-7-3-2-6-13(14)20(15)23/h2-11,22H,1H3,(H,25,26,27)
InChIKeyWEMQUUXLGGGNHY-UHFFFAOYSA-N
XLogP3.46
TPSA109.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.42
LogP ≤ 53.46
H-Bond Donors ≤ 52
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': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

1-amino-4-(2-methoxyanilino)-9,10-dioxoanthracene-2-sulfonate
CID 59448190
2-(2-methoxyanilino)benzenesulfonic acid
CID 54523549
1-amino-4-(3-amino-2-methyl-5-sulfoanilino)-9,10-dioxoanthracene-2-sulfonic acid
CID 3015253
2-hydroxy-3-methoxy-9,10-dioxoanthracene-1-carbaldehyde
CID 11550926
methyl N-(9,10-dioxoanthracen-1-yl)carbamate
CID 4161864
16-(2-methoxyanilino)-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12-heptaene-8,15-dione
CID 4680834
CID 173426019
CID 173426019
9,10-dioxoanthracene-2-sulfonic acid;hydrate
CID 87345179
2-methoxy-N-phenylaniline
CID 10910514
4-[(4-hydroxy-9,10-dioxoanthracen-1-yl)amino]-3-methylbenzenesulfonic acid
CID 23623883
4-[(9,10-dioxoanthracen-2-yl)sulfonyl-methylamino]-N-(2-methoxyphenyl)butanamide
CID 18593158
1-chloro-2-(2-methoxyphenyl)hydrazine;sulfuric acid
CID 175005689

Frequently Asked Questions

What is the IUPAC name of 4-(2-methoxyanilino)-9,10-dioxoanthracene-2-sulfonic acid?
The IUPAC name of 4-(2-methoxyanilino)-9,10-dioxoanthracene-2-sulfonic acid (CID 102346979) is 4-(2-methoxyanilino)-9,10-dioxoanthracene-2-sulfonic acid.
What is the SMILES notation for 4-(2-methoxyanilino)-9,10-dioxoanthracene-2-sulfonic acid?
The canonical SMILES for 4-(2-methoxyanilino)-9,10-dioxoanthracene-2-sulfonic acid is COc1ccccc1Nc1cc(S(=O)(=O)O)cc2c1C(=O)c1ccccc1C2=O.
What is the InChIKey of 4-(2-methoxyanilino)-9,10-dioxoanthracene-2-sulfonic acid?
The InChIKey is WEMQUUXLGGGNHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15NO6S/c1-28-18-9-5-4-8-16(18)22-17-11-12(29(25,26)27)10-15-19(17)21(24)14-7-3-2-6-13(14)20(15)23/h2-11,22H,1H3,(H,25,26,27).
What are the key properties of 4-(2-methoxyanilino)-9,10-dioxoanthracene-2-sulfonic acid?
4-(2-methoxyanilino)-9,10-dioxoanthracene-2-sulfonic acid has a molecular weight of 409.42 g/mol, XLogP of 3.46, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methoxyanilino)-9,10-dioxoanthracene-2-sulfonic acid is sourced from PubChem (CID 102346979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).