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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Related Compounds

2-[(2-hydroxy-1H-indol-3-yl)diazenyl]benzoic acid
CID 3784946
2-[4-hydroxy-3-[(2-hydroxy-1H-indol-3-yl)diazenyl]benzoyl]benzoic acid
CID 170853747
2-[(2-hydroxy-1,4-dimethyl-6-oxo-3-pyridinyl)diazenyl]-4-(trioxidanylsulfanyl)benzoic acid
CID 135612202
2-[[2-hydroxy-5-(propan-2-ylamino)sulfanyl-1H-indol-3-yl]diazenyl]-N-(pyridin-3-ylmethyl)benzamide
CID 163953074
2-[[1,8-dihydroxy-7-(naphthalen-1-yldiazenyl)-3-sulfo-6-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]benzoic acid
CID 135980683
3-[(3-carboxyphenyl)diazenyl]-2-hydroxy-1H-indole-5-carboxylic acid
CID 135924021
4-(2-carboxybenzoyl)-2-[(2-hydroxy-1H-indol-3-yl)diazenyl]phenolate;chromium(3+);2-[3-[(2-hydroxy-1H-indol-3-yl)diazenyl]-4-oxidobenzoyl]benzoate
CID 170853746
2-[[8-amino-7-[[7-[(2-carboxyphenyl)diazenyl]-8-hydroxy-6-sulfonaphthalen-2-yl]diazenyl]-1-hydroxy-5-sulfo-3-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]benzoic acid
CID 135855035
5-chloro-3-[(2,3-dichlorophenyl)diazenyl]-1H-indol-2-ol
CID 136867697
2-[(6-amino-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)diazenyl]benzoic acid
CID 5160757
2-[(5-carbamoyl-4-ethyl-6-hydroxy-1-methyl-2-oxo-3-pyridinyl)diazenyl]-5-(trioxidanylsulfanyl)benzoic acid
CID 135612206
2-[[2-[[7-[(2-carboxyphenyl)diazenyl]-8-hydroxy-3-sulfo-6-(trioxidanylsulfanyl)naphthalen-1-yl]amino]-6-oxo-1H-1,3,5-triazin-4-yl]amino]benzoic acid
CID 136591939

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).