(4-acetamidophenyl) 9,10-dioxo-8a,10a-dihydroanthracene-1-sulfonate

C22H17NO6S — CID 5067358

IUPAC(4-acetamidophenyl) 9,10-dioxo-8a,10a-dihydroanthracene-1-sulfonate
SMILESCC(=O)Nc1ccc(OS(=O)(=O)c2cccc3c2C(=O)C2C=CC=CC2C3=O)cc1
InChIInChI=1S/C22H17NO6S/c1-13(24)23-14-9-11-15(12-10-14)29-30(27,28)19-8-4-7-18-20(19)22(26)17-6-3-2-5-16(17)21(18)25/h2-12,16-17H,1H3,(H,23,24)
InChIKeyFOUIFQDURWZBRD-UHFFFAOYSA-N
MW423.45 g/mol
LogP3.15
Rot. Bonds4

About (4-acetamidophenyl) 9,10-dioxo-8a,10a-dihydroanthracene-1-sulfonate

(4-acetamidophenyl) 9,10-dioxo-8a,10a-dihydroanthracene-1-sulfonate (PubChem CID 5067358) has the molecular formula C22H17NO6S and a molecular weight of 423.45 g/mol. Its IUPAC name is (4-acetamidophenyl) 9,10-dioxo-8a,10a-dihydroanthracene-1-sulfonate.

Molecular Properties

Compound Name(4-acetamidophenyl) 9,10-dioxo-8a,10a-dihydroanthracene-1-sulfonate
PubChem CID5067358
Molecular FormulaC22H17NO6S
Molecular Weight423.45 g/mol
Exact Mass423.08
IUPAC Name(4-acetamidophenyl) 9,10-dioxo-8a,10a-dihydroanthracene-1-sulfonate
SMILESCC(=O)Nc1ccc(OS(=O)(=O)c2cccc3c2C(=O)C2C=CC=CC2C3=O)cc1
InChIInChI=1S/C22H17NO6S/c1-13(24)23-14-9-11-15(12-10-14)29-30(27,28)19-8-4-7-18-20(19)22(26)17-6-3-2-5-16(17)21(18)25/h2-12,16-17H,1H3,(H,23,24)
InChIKeyFOUIFQDURWZBRD-UHFFFAOYSA-N
XLogP3.15
TPSA106.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.45
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_gamma(5)', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

CID 155538277
CID 155538277
CID 127045882
CID 127045882
CID 155516093
CID 155516093
CID 155538214
CID 155538214
CID 155556622
CID 155556622
CID 155559809
CID 155559809
CID 155561927
CID 155561927
CID 155564260
CID 155564260
CID 177375417
CID 177375417
CID 18593163
CID 18593163
CID 2280483
CID 2280483
CID 2285191
CID 2285191

Frequently Asked Questions

What is the IUPAC name of (4-acetamidophenyl) 9,10-dioxo-8a,10a-dihydroanthracene-1-sulfonate?
The IUPAC name of (4-acetamidophenyl) 9,10-dioxo-8a,10a-dihydroanthracene-1-sulfonate (CID 5067358) is (4-acetamidophenyl) 9,10-dioxo-8a,10a-dihydroanthracene-1-sulfonate.
What is the SMILES notation for (4-acetamidophenyl) 9,10-dioxo-8a,10a-dihydroanthracene-1-sulfonate?
The canonical SMILES for (4-acetamidophenyl) 9,10-dioxo-8a,10a-dihydroanthracene-1-sulfonate is CC(=O)Nc1ccc(OS(=O)(=O)c2cccc3c2C(=O)C2C=CC=CC2C3=O)cc1.
What is the InChIKey of (4-acetamidophenyl) 9,10-dioxo-8a,10a-dihydroanthracene-1-sulfonate?
The InChIKey is FOUIFQDURWZBRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17NO6S/c1-13(24)23-14-9-11-15(12-10-14)29-30(27,28)19-8-4-7-18-20(19)22(26)17-6-3-2-5-16(17)21(18)25/h2-12,16-17H,1H3,(H,23,24).
What are the key properties of (4-acetamidophenyl) 9,10-dioxo-8a,10a-dihydroanthracene-1-sulfonate?
(4-acetamidophenyl) 9,10-dioxo-8a,10a-dihydroanthracene-1-sulfonate has a molecular weight of 423.45 g/mol, XLogP of 3.15, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-acetamidophenyl) 9,10-dioxo-8a,10a-dihydroanthracene-1-sulfonate is sourced from PubChem (CID 5067358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).