4-diazenyl-3-(9,10-dioxo-2-sulfoanthracen-1-yl)-2-hydroxybenzoic acid

C21H12N2O8S — CID 16657104

IUPAC4-diazenyl-3-(9,10-dioxo-2-sulfoanthracen-1-yl)-2-hydroxybenzoic acid
SMILES[H]/N=N\c1ccc(C(=O)O)c(O)c1-c1c(S(=O)(=O)O)ccc2c1C(=O)c1ccccc1C2=O
InChIInChI=1S/C21H12N2O8S/c22-23-13-7-5-12(21(27)28)20(26)16(13)17-14(32(29,30)31)8-6-11-15(17)19(25)10-4-2-1-3-9(10)18(11)24/h1-8,22,26H,(H,27,28)(H,29,30,31)/b23-22-
InChIKeyXZFWTBFHXULOOS-FCQUAONHSA-N
MW452.40 g/mol
LogP3.44
Rot. Bonds4

About 4-diazenyl-3-(9,10-dioxo-2-sulfoanthracen-1-yl)-2-hydroxybenzoic acid

4-diazenyl-3-(9,10-dioxo-2-sulfoanthracen-1-yl)-2-hydroxybenzoic acid (PubChem CID 16657104) has the molecular formula C21H12N2O8S and a molecular weight of 452.40 g/mol. Its IUPAC name is 4-diazenyl-3-(9,10-dioxo-2-sulfoanthracen-1-yl)-2-hydroxybenzoic acid.

Molecular Properties

Compound Name4-diazenyl-3-(9,10-dioxo-2-sulfoanthracen-1-yl)-2-hydroxybenzoic acid
PubChem CID16657104
Molecular FormulaC21H12N2O8S
Molecular Weight452.40 g/mol
Exact Mass452.03
IUPAC Name4-diazenyl-3-(9,10-dioxo-2-sulfoanthracen-1-yl)-2-hydroxybenzoic acid
SMILES[H]/N=N\c1ccc(C(=O)O)c(O)c1-c1c(S(=O)(=O)O)ccc2c1C(=O)c1ccccc1C2=O
InChIInChI=1S/C21H12N2O8S/c22-23-13-7-5-12(21(27)28)20(26)16(13)17-14(32(29,30)31)8-6-11-15(17)19(25)10-4-2-1-3-9(10)18(11)24/h1-8,22,26H,(H,27,28)(H,29,30,31)/b23-22-
InChIKeyXZFWTBFHXULOOS-FCQUAONHSA-N
XLogP3.44
TPSA182.25 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.40
LogP ≤ 53.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-diazenyl-3-(9,10-dioxo-2-sulfoanthracen-1-yl)-2-hydroxybenzoic acid?
The IUPAC name of 4-diazenyl-3-(9,10-dioxo-2-sulfoanthracen-1-yl)-2-hydroxybenzoic acid (CID 16657104) is 4-diazenyl-3-(9,10-dioxo-2-sulfoanthracen-1-yl)-2-hydroxybenzoic acid.
What is the SMILES notation for 4-diazenyl-3-(9,10-dioxo-2-sulfoanthracen-1-yl)-2-hydroxybenzoic acid?
The canonical SMILES for 4-diazenyl-3-(9,10-dioxo-2-sulfoanthracen-1-yl)-2-hydroxybenzoic acid is [H]/N=N\c1ccc(C(=O)O)c(O)c1-c1c(S(=O)(=O)O)ccc2c1C(=O)c1ccccc1C2=O.
What is the InChIKey of 4-diazenyl-3-(9,10-dioxo-2-sulfoanthracen-1-yl)-2-hydroxybenzoic acid?
The InChIKey is XZFWTBFHXULOOS-FCQUAONHSA-N. The full InChI is InChI=1S/C21H12N2O8S/c22-23-13-7-5-12(21(27)28)20(26)16(13)17-14(32(29,30)31)8-6-11-15(17)19(25)10-4-2-1-3-9(10)18(11)24/h1-8,22,26H,(H,27,28)(H,29,30,31)/b23-22-.
What are the key properties of 4-diazenyl-3-(9,10-dioxo-2-sulfoanthracen-1-yl)-2-hydroxybenzoic acid?
4-diazenyl-3-(9,10-dioxo-2-sulfoanthracen-1-yl)-2-hydroxybenzoic acid has a molecular weight of 452.40 g/mol, XLogP of 3.44, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-diazenyl-3-(9,10-dioxo-2-sulfoanthracen-1-yl)-2-hydroxybenzoic acid is sourced from PubChem (CID 16657104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).