2-[[2-hydroxy-5-(trioxidanylsulfanyl)-1H-indol-3-yl]diazenyl]benzoic acid

C15H11N3O6S — CID 135971769

IUPAC2-[[2-hydroxy-5-(trioxidanylsulfanyl)-1H-indol-3-yl]diazenyl]benzoic acid
SMILESO=C(O)c1ccccc1/N=N/c1c(O)[nH]c2ccc(SOOO)cc12
InChIInChI=1S/C15H11N3O6S/c19-14-13(18-17-12-4-2-1-3-9(12)15(20)21)10-7-8(25-24-23-22)5-6-11(10)16-14/h1-7,16,19,22H,(H,20,21)/b18-17+
InChIKeyCKTKWRAKZYWLHO-ISLYRVAYSA-N
MW361.34 g/mol
LogP4.42
Rot. Bonds6

About 2-[[2-hydroxy-5-(trioxidanylsulfanyl)-1H-indol-3-yl]diazenyl]benzoic acid

2-[[2-hydroxy-5-(trioxidanylsulfanyl)-1H-indol-3-yl]diazenyl]benzoic acid (PubChem CID 135971769) has the molecular formula C15H11N3O6S and a molecular weight of 361.34 g/mol. Its IUPAC name is 2-[[2-hydroxy-5-(trioxidanylsulfanyl)-1H-indol-3-yl]diazenyl]benzoic acid.

Molecular Properties

Compound Name2-[[2-hydroxy-5-(trioxidanylsulfanyl)-1H-indol-3-yl]diazenyl]benzoic acid
PubChem CID135971769
Molecular FormulaC15H11N3O6S
Molecular Weight361.34 g/mol
Exact Mass361.04
IUPAC Name2-[[2-hydroxy-5-(trioxidanylsulfanyl)-1H-indol-3-yl]diazenyl]benzoic acid
SMILESO=C(O)c1ccccc1/N=N/c1c(O)[nH]c2ccc(SOOO)cc12
InChIInChI=1S/C15H11N3O6S/c19-14-13(18-17-12-4-2-1-3-9(12)15(20)21)10-7-8(25-24-23-22)5-6-11(10)16-14/h1-7,16,19,22H,(H,20,21)/b18-17+
InChIKeyCKTKWRAKZYWLHO-ISLYRVAYSA-N
XLogP4.42
TPSA136.73 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.34
LogP ≤ 54.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-hydroxy-5-(trioxidanylsulfanyl)-1H-indol-3-yl]diazenyl]benzoic acid?
The IUPAC name of 2-[[2-hydroxy-5-(trioxidanylsulfanyl)-1H-indol-3-yl]diazenyl]benzoic acid (CID 135971769) is 2-[[2-hydroxy-5-(trioxidanylsulfanyl)-1H-indol-3-yl]diazenyl]benzoic acid.
What is the SMILES notation for 2-[[2-hydroxy-5-(trioxidanylsulfanyl)-1H-indol-3-yl]diazenyl]benzoic acid?
The canonical SMILES for 2-[[2-hydroxy-5-(trioxidanylsulfanyl)-1H-indol-3-yl]diazenyl]benzoic acid is O=C(O)c1ccccc1/N=N/c1c(O)[nH]c2ccc(SOOO)cc12.
What is the InChIKey of 2-[[2-hydroxy-5-(trioxidanylsulfanyl)-1H-indol-3-yl]diazenyl]benzoic acid?
The InChIKey is CKTKWRAKZYWLHO-ISLYRVAYSA-N. The full InChI is InChI=1S/C15H11N3O6S/c19-14-13(18-17-12-4-2-1-3-9(12)15(20)21)10-7-8(25-24-23-22)5-6-11(10)16-14/h1-7,16,19,22H,(H,20,21)/b18-17+.
What are the key properties of 2-[[2-hydroxy-5-(trioxidanylsulfanyl)-1H-indol-3-yl]diazenyl]benzoic acid?
2-[[2-hydroxy-5-(trioxidanylsulfanyl)-1H-indol-3-yl]diazenyl]benzoic acid has a molecular weight of 361.34 g/mol, XLogP of 4.42, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-hydroxy-5-(trioxidanylsulfanyl)-1H-indol-3-yl]diazenyl]benzoic acid is sourced from PubChem (CID 135971769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).