8-hydroxy-7-[[6-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]quinoline-5-sulfonic acid

C19H13N3O7S2 — CID 135971744

IUPAC8-hydroxy-7-[[6-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]quinoline-5-sulfonic acid
SMILESO=S(=O)(O)c1cc(/N=N/c2ccc3cc(SOOO)ccc3c2)c(O)c2ncccc12
InChIInChI=1S/C19H13N3O7S2/c23-19-16(10-17(31(25,26)27)15-2-1-7-20-18(15)19)22-21-13-5-3-12-9-14(30-29-28-24)6-4-11(12)8-13/h1-10,23-24H,(H,25,26,27)/b22-21+
InChIKeyFDAOCMJKYALUBB-QURGRASLSA-N
MW459.46 g/mol
LogP5.18
Rot. Bonds6

About 8-hydroxy-7-[[6-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]quinoline-5-sulfonic acid

8-hydroxy-7-[[6-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]quinoline-5-sulfonic acid (PubChem CID 135971744) has the molecular formula C19H13N3O7S2 and a molecular weight of 459.46 g/mol. Its IUPAC name is 8-hydroxy-7-[[6-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]quinoline-5-sulfonic acid.

Molecular Properties

Compound Name8-hydroxy-7-[[6-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]quinoline-5-sulfonic acid
PubChem CID135971744
Molecular FormulaC19H13N3O7S2
Molecular Weight459.46 g/mol
Exact Mass459.02
IUPAC Name8-hydroxy-7-[[6-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]quinoline-5-sulfonic acid
SMILESO=S(=O)(O)c1cc(/N=N/c2ccc3cc(SOOO)ccc3c2)c(O)c2ncccc12
InChIInChI=1S/C19H13N3O7S2/c23-19-16(10-17(31(25,26)27)15-2-1-7-20-18(15)19)22-21-13-5-3-12-9-14(30-29-28-24)6-4-11(12)8-13/h1-10,23-24H,(H,25,26,27)/b22-21+
InChIKeyFDAOCMJKYALUBB-QURGRASLSA-N
XLogP5.18
TPSA150.90 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.46
LogP ≤ 55.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

8-Hydroxyquinoline-5-sulfonic acid
CID 6792
Nsc-87877
CID 92577
8-Hydroxy-5-quinolinesulfonic acid monohydrate
CID 2723649
5-Quinolinesulfonic acid, 8-hydroxy-7-(2-(1-naphthalenyl)diazenyl)-
CID 98565
5-Quinolinesulfonic acid, 8-hydroxy-7-[2-(6-sulfo-2-naphthalenyl)diazenyl]-, sodium salt (1:2)
CID 92576
5-Tosylquinolin-8-ol
CID 71395955
5-[(E)-(8-hydroxyquinolin-5-yl)diazenyl]naphthalene-1-sulfonic acid
CID 3616901
5-(p-Sulfophenylazo)-8-quinolinol
CID 246935
Quinobene
CID 135488944
8-Hydroxy-7-nitroquinoline-5-sulfonic acid
CID 322776
NSC-87877 (disodium)
CID 135665294
5-Quinolinesulfonic acid, 8-hydroxy-7-(2-(4-sulfo-1-naphthalenyl)diazenyl)-, sodium salt (1:2)
CID 72237

Frequently Asked Questions

What is the IUPAC name of 8-hydroxy-7-[[6-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]quinoline-5-sulfonic acid?
The IUPAC name of 8-hydroxy-7-[[6-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]quinoline-5-sulfonic acid (CID 135971744) is 8-hydroxy-7-[[6-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]quinoline-5-sulfonic acid.
What is the SMILES notation for 8-hydroxy-7-[[6-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]quinoline-5-sulfonic acid?
The canonical SMILES for 8-hydroxy-7-[[6-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]quinoline-5-sulfonic acid is O=S(=O)(O)c1cc(/N=N/c2ccc3cc(SOOO)ccc3c2)c(O)c2ncccc12.
What is the InChIKey of 8-hydroxy-7-[[6-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]quinoline-5-sulfonic acid?
The InChIKey is FDAOCMJKYALUBB-QURGRASLSA-N. The full InChI is InChI=1S/C19H13N3O7S2/c23-19-16(10-17(31(25,26)27)15-2-1-7-20-18(15)19)22-21-13-5-3-12-9-14(30-29-28-24)6-4-11(12)8-13/h1-10,23-24H,(H,25,26,27)/b22-21+.
What are the key properties of 8-hydroxy-7-[[6-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]quinoline-5-sulfonic acid?
8-hydroxy-7-[[6-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]quinoline-5-sulfonic acid has a molecular weight of 459.46 g/mol, XLogP of 5.18, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 8-hydroxy-7-[[6-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]quinoline-5-sulfonic acid is sourced from PubChem (CID 135971744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).