4-[(4-hydroxy-9,10-dioxoanthracen-1-yl)amino]-3-methylbenzenesulfonic acid

C21H15NO6S — CID 23623883

IUPAC4-[(4-hydroxy-9,10-dioxoanthracen-1-yl)amino]-3-methylbenzenesulfonic acid
SMILESCc1cc(S(=O)(=O)O)ccc1Nc1ccc(O)c2c1C(=O)c1ccccc1C2=O
InChIInChI=1S/C21H15NO6S/c1-11-10-12(29(26,27)28)6-7-15(11)22-16-8-9-17(23)19-18(16)20(24)13-4-2-3-5-14(13)21(19)25/h2-10,22-23H,1H3,(H,26,27,28)
InChIKeyNXJDYLOOLINWOC-UHFFFAOYSA-N
MW409.42 g/mol
LogP3.47
Rot. Bonds3

About 4-[(4-hydroxy-9,10-dioxoanthracen-1-yl)amino]-3-methylbenzenesulfonic acid

4-[(4-hydroxy-9,10-dioxoanthracen-1-yl)amino]-3-methylbenzenesulfonic acid (PubChem CID 23623883) has the molecular formula C21H15NO6S and a molecular weight of 409.42 g/mol. Its IUPAC name is 4-[(4-hydroxy-9,10-dioxoanthracen-1-yl)amino]-3-methylbenzenesulfonic acid.

Molecular Properties

Compound Name4-[(4-hydroxy-9,10-dioxoanthracen-1-yl)amino]-3-methylbenzenesulfonic acid
PubChem CID23623883
Molecular FormulaC21H15NO6S
Molecular Weight409.42 g/mol
Exact Mass409.06
IUPAC Name4-[(4-hydroxy-9,10-dioxoanthracen-1-yl)amino]-3-methylbenzenesulfonic acid
SMILESCc1cc(S(=O)(=O)O)ccc1Nc1ccc(O)c2c1C(=O)c1ccccc1C2=O
InChIInChI=1S/C21H15NO6S/c1-11-10-12(29(26,27)28)6-7-15(11)22-16-8-9-17(23)19-18(16)20(24)13-4-2-3-5-14(13)21(19)25/h2-10,22-23H,1H3,(H,26,27,28)
InChIKeyNXJDYLOOLINWOC-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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Related Compounds

4-[[4,8-dihydroxy-5-(2-methyl-4-sulfoanilino)-9,10-dioxoanthracen-1-yl]amino]-3-methylbenzenesulfonic acid
CID 100912688
2-[(4-hydroxy-9,10-dioxoanthracen-1-yl)amino]-6-methylbenzenesulfonic acid
CID 3020523
2-[[9,10-dioxo-4-(2-sulfoanilino)anthracen-1-yl]amino]-5-methylbenzenesulfonic acid
CID 121242115
1-amino-4-(2,4-dimethylanilino)anthracene-9,10-dione
CID 12609645
1-amino-4-[4-[(4-amino-9,10-dioxo-3-sulfoanthracen-1-yl)amino]-2,5-dimethylanilino]-9,10-dioxoanthracene-2-sulfonic acid
CID 71625732
4-hydroxy-1,5-bis(4-methylanilino)anthracene-9,10-dione
CID 22756941
3-hydroxy-4-(2-hydroxyphenyl)benzenesulfonic acid
CID 141399633
3-[[5,8-dihydroxy-9,10-dioxo-4-(2,4,6-trimethyl-3-sulfoanilino)anthracen-1-yl]amino]-2,4,6-trimethylbenzenesulfonic acid;methane
CID 157188673
CID 173426019
CID 173426019
N-[4-[(4-hydroxy-9,10-dioxoanthracen-1-yl)amino]phenyl]benzamide
CID 21486214
4-(2-methylanilino)benzenesulfonic acid
CID 53426443
4-anilino-1-hydroxy-5-(3-methylphenyl)sulfanylanthracene-9,10-dione
CID 163427506

Frequently Asked Questions

What is the IUPAC name of 4-[(4-hydroxy-9,10-dioxoanthracen-1-yl)amino]-3-methylbenzenesulfonic acid?
The IUPAC name of 4-[(4-hydroxy-9,10-dioxoanthracen-1-yl)amino]-3-methylbenzenesulfonic acid (CID 23623883) is 4-[(4-hydroxy-9,10-dioxoanthracen-1-yl)amino]-3-methylbenzenesulfonic acid.
What is the SMILES notation for 4-[(4-hydroxy-9,10-dioxoanthracen-1-yl)amino]-3-methylbenzenesulfonic acid?
The canonical SMILES for 4-[(4-hydroxy-9,10-dioxoanthracen-1-yl)amino]-3-methylbenzenesulfonic acid is Cc1cc(S(=O)(=O)O)ccc1Nc1ccc(O)c2c1C(=O)c1ccccc1C2=O.
What is the InChIKey of 4-[(4-hydroxy-9,10-dioxoanthracen-1-yl)amino]-3-methylbenzenesulfonic acid?
The InChIKey is NXJDYLOOLINWOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15NO6S/c1-11-10-12(29(26,27)28)6-7-15(11)22-16-8-9-17(23)19-18(16)20(24)13-4-2-3-5-14(13)21(19)25/h2-10,22-23H,1H3,(H,26,27,28).
What are the key properties of 4-[(4-hydroxy-9,10-dioxoanthracen-1-yl)amino]-3-methylbenzenesulfonic acid?
4-[(4-hydroxy-9,10-dioxoanthracen-1-yl)amino]-3-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 4-[(4-hydroxy-9,10-dioxoanthracen-1-yl)amino]-3-methylbenzenesulfonic acid is sourced from PubChem (CID 23623883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).