1-anilino-9,10-dioxoanthracene-2-sulfonic acid

C20H13NO5S — CID 20523512

IUPAC1-anilino-9,10-dioxoanthracene-2-sulfonic acid
SMILESO=C1c2ccccc2C(=O)c2c1ccc(S(=O)(=O)O)c2Nc1ccccc1
InChIInChI=1S/C20H13NO5S/c22-19-13-8-4-5-9-14(13)20(23)17-15(19)10-11-16(27(24,25)26)18(17)21-12-6-2-1-3-7-12/h1-11,21H,(H,24,25,26)
InChIKeyZGKCMSJTSPNFDF-UHFFFAOYSA-N
MW379.39 g/mol
LogP3.45
Rot. Bonds3

About 1-anilino-9,10-dioxoanthracene-2-sulfonic acid

1-anilino-9,10-dioxoanthracene-2-sulfonic acid (PubChem CID 20523512) has the molecular formula C20H13NO5S and a molecular weight of 379.39 g/mol. Its IUPAC name is 1-anilino-9,10-dioxoanthracene-2-sulfonic acid.

Molecular Properties

Compound Name1-anilino-9,10-dioxoanthracene-2-sulfonic acid
PubChem CID20523512
Molecular FormulaC20H13NO5S
Molecular Weight379.39 g/mol
Exact Mass379.05
IUPAC Name1-anilino-9,10-dioxoanthracene-2-sulfonic acid
SMILESO=C1c2ccccc2C(=O)c2c1ccc(S(=O)(=O)O)c2Nc1ccccc1
InChIInChI=1S/C20H13NO5S/c22-19-13-8-4-5-9-14(13)20(23)17-15(19)10-11-16(27(24,25)26)18(17)21-12-6-2-1-3-7-12/h1-11,21H,(H,24,25,26)
InChIKeyZGKCMSJTSPNFDF-UHFFFAOYSA-N
XLogP3.45
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.39
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-(methylamino)-9,10-dioxoanthracene-2-sulfonic acid
CID 12622701
1-[3-(but-2-enoylamino)anilino]-9,10-dioxoanthracene-2-sulfonic acid
CID 174812536
1-(cyclohexylamino)-9,10-dioxoanthracene-2-sulfonic acid
CID 154315693
9,10-dioxo-2-sulfoanthracene-1-carboxylic acid
CID 154171939
1-anilinonaphthalene-2-sulfonic acid
CID 14694055
anthracene-9,10-dione;bis(N-phenylaniline)
CID 174974438
lithium;9,10-dioxoanthracene-1-sulfonic acid;hydride
CID 174968408
4-anilino-5-bromopyridine-3-sulfonic acid
CID 102538943
4-anilinonaphthalene-1-sulfonic acid
CID 23333412
1-(4-aminoanilino)-2-chloroanthracene-9,10-dione
CID 140996903
4-anilino-10-methylideneanthracen-9-one
CID 56629150
N-phenylaniline;sulfuric acid
CID 11486

Frequently Asked Questions

What is the IUPAC name of 1-anilino-9,10-dioxoanthracene-2-sulfonic acid?
The IUPAC name of 1-anilino-9,10-dioxoanthracene-2-sulfonic acid (CID 20523512) is 1-anilino-9,10-dioxoanthracene-2-sulfonic acid.
What is the SMILES notation for 1-anilino-9,10-dioxoanthracene-2-sulfonic acid?
The canonical SMILES for 1-anilino-9,10-dioxoanthracene-2-sulfonic acid is O=C1c2ccccc2C(=O)c2c1ccc(S(=O)(=O)O)c2Nc1ccccc1.
What is the InChIKey of 1-anilino-9,10-dioxoanthracene-2-sulfonic acid?
The InChIKey is ZGKCMSJTSPNFDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13NO5S/c22-19-13-8-4-5-9-14(13)20(23)17-15(19)10-11-16(27(24,25)26)18(17)21-12-6-2-1-3-7-12/h1-11,21H,(H,24,25,26).
What are the key properties of 1-anilino-9,10-dioxoanthracene-2-sulfonic acid?
1-anilino-9,10-dioxoanthracene-2-sulfonic acid has a molecular weight of 379.39 g/mol, XLogP of 3.45, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-anilino-9,10-dioxoanthracene-2-sulfonic acid is sourced from PubChem (CID 20523512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).