6-[(1,3-dioxo-1-phenylbutan-2-yl)diazenyl]-3-hydroxy-2-nitrobenzenesulfonic acid

C16H13N3O8S — CID 137229321

IUPAC6-[(1,3-dioxo-1-phenylbutan-2-yl)diazenyl]-3-hydroxy-2-nitrobenzenesulfonic acid
SMILESCC(=O)C(/N=N/c1ccc(O)c([N+](=O)[O-])c1S(=O)(=O)O)C(=O)c1ccccc1
InChIInChI=1S/C16H13N3O8S/c1-9(20)13(15(22)10-5-3-2-4-6-10)18-17-11-7-8-12(21)14(19(23)24)16(11)28(25,26)27/h2-8,13,21H,1H3,(H,25,26,27)/b18-17+
InChIKeyFPJQVGOGXOTXET-ISLYRVAYSA-N
MW407.36 g/mol
LogP2.47
Rot. Bonds7

About 6-[(1,3-dioxo-1-phenylbutan-2-yl)diazenyl]-3-hydroxy-2-nitrobenzenesulfonic acid

6-[(1,3-dioxo-1-phenylbutan-2-yl)diazenyl]-3-hydroxy-2-nitrobenzenesulfonic acid (PubChem CID 137229321) has the molecular formula C16H13N3O8S and a molecular weight of 407.36 g/mol. Its IUPAC name is 6-[(1,3-dioxo-1-phenylbutan-2-yl)diazenyl]-3-hydroxy-2-nitrobenzenesulfonic acid.

Molecular Properties

Compound Name6-[(1,3-dioxo-1-phenylbutan-2-yl)diazenyl]-3-hydroxy-2-nitrobenzenesulfonic acid
PubChem CID137229321
Molecular FormulaC16H13N3O8S
Molecular Weight407.36 g/mol
Exact Mass407.04
IUPAC Name6-[(1,3-dioxo-1-phenylbutan-2-yl)diazenyl]-3-hydroxy-2-nitrobenzenesulfonic acid
SMILESCC(=O)C(/N=N/c1ccc(O)c([N+](=O)[O-])c1S(=O)(=O)O)C(=O)c1ccccc1
InChIInChI=1S/C16H13N3O8S/c1-9(20)13(15(22)10-5-3-2-4-6-10)18-17-11-7-8-12(21)14(19(23)24)16(11)28(25,26)27/h2-8,13,21H,1H3,(H,25,26,27)/b18-17+
InChIKeyFPJQVGOGXOTXET-ISLYRVAYSA-N
XLogP2.47
TPSA176.60 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.36
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[(1,3-dioxo-1-phenylbutan-2-yl)diazenyl]-3-hydroxy-2-nitrobenzenesulfonic acid?
The IUPAC name of 6-[(1,3-dioxo-1-phenylbutan-2-yl)diazenyl]-3-hydroxy-2-nitrobenzenesulfonic acid (CID 137229321) is 6-[(1,3-dioxo-1-phenylbutan-2-yl)diazenyl]-3-hydroxy-2-nitrobenzenesulfonic acid.
What is the SMILES notation for 6-[(1,3-dioxo-1-phenylbutan-2-yl)diazenyl]-3-hydroxy-2-nitrobenzenesulfonic acid?
The canonical SMILES for 6-[(1,3-dioxo-1-phenylbutan-2-yl)diazenyl]-3-hydroxy-2-nitrobenzenesulfonic acid is CC(=O)C(/N=N/c1ccc(O)c([N+](=O)[O-])c1S(=O)(=O)O)C(=O)c1ccccc1.
What is the InChIKey of 6-[(1,3-dioxo-1-phenylbutan-2-yl)diazenyl]-3-hydroxy-2-nitrobenzenesulfonic acid?
The InChIKey is FPJQVGOGXOTXET-ISLYRVAYSA-N. The full InChI is InChI=1S/C16H13N3O8S/c1-9(20)13(15(22)10-5-3-2-4-6-10)18-17-11-7-8-12(21)14(19(23)24)16(11)28(25,26)27/h2-8,13,21H,1H3,(H,25,26,27)/b18-17+.
What are the key properties of 6-[(1,3-dioxo-1-phenylbutan-2-yl)diazenyl]-3-hydroxy-2-nitrobenzenesulfonic acid?
6-[(1,3-dioxo-1-phenylbutan-2-yl)diazenyl]-3-hydroxy-2-nitrobenzenesulfonic acid has a molecular weight of 407.36 g/mol, XLogP of 2.47, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(1,3-dioxo-1-phenylbutan-2-yl)diazenyl]-3-hydroxy-2-nitrobenzenesulfonic acid is sourced from PubChem (CID 137229321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).