6-hydroxy-5-[[4-[(2-sulfophenyl)diazenyl]naphthalen-1-yl]diazenyl]naphthalene-2-sulfonic acid

C26H18N4O7S2 — CID 137281246

IUPAC6-hydroxy-5-[[4-[(2-sulfophenyl)diazenyl]naphthalen-1-yl]diazenyl]naphthalene-2-sulfonic acid
SMILESO=S(=O)(O)c1ccc2c(/N=N/c3ccc(/N=N/c4ccccc4S(=O)(=O)O)c4ccccc34)c(O)ccc2c1
InChIInChI=1S/C26H18N4O7S2/c31-24-14-9-16-15-17(38(32,33)34)10-11-18(16)26(24)30-28-22-13-12-21(19-5-1-2-6-20(19)22)27-29-23-7-3-4-8-25(23)39(35,36)37/h1-15,31H,(H,32,33,34)(H,35,36,37)/b29-27+,30-28+
InChIKeyDUKFICSSCRNYFD-QAVVBOBSSA-N
MW562.59 g/mol
LogP7.02
Rot. Bonds6

About 6-hydroxy-5-[[4-[(2-sulfophenyl)diazenyl]naphthalen-1-yl]diazenyl]naphthalene-2-sulfonic acid

6-hydroxy-5-[[4-[(2-sulfophenyl)diazenyl]naphthalen-1-yl]diazenyl]naphthalene-2-sulfonic acid (PubChem CID 137281246) has the molecular formula C26H18N4O7S2 and a molecular weight of 562.59 g/mol. Its IUPAC name is 6-hydroxy-5-[[4-[(2-sulfophenyl)diazenyl]naphthalen-1-yl]diazenyl]naphthalene-2-sulfonic acid.

Molecular Properties

Compound Name6-hydroxy-5-[[4-[(2-sulfophenyl)diazenyl]naphthalen-1-yl]diazenyl]naphthalene-2-sulfonic acid
PubChem CID137281246
Molecular FormulaC26H18N4O7S2
Molecular Weight562.59 g/mol
Exact Mass562.06
IUPAC Name6-hydroxy-5-[[4-[(2-sulfophenyl)diazenyl]naphthalen-1-yl]diazenyl]naphthalene-2-sulfonic acid
SMILESO=S(=O)(O)c1ccc2c(/N=N/c3ccc(/N=N/c4ccccc4S(=O)(=O)O)c4ccccc34)c(O)ccc2c1
InChIInChI=1S/C26H18N4O7S2/c31-24-14-9-16-15-17(38(32,33)34)10-11-18(16)26(24)30-28-22-13-12-21(19-5-1-2-6-20(19)22)27-29-23-7-3-4-8-25(23)39(35,36)37/h1-15,31H,(H,32,33,34)(H,35,36,37)/b29-27+,30-28+
InChIKeyDUKFICSSCRNYFD-QAVVBOBSSA-N
XLogP7.02
TPSA178.41 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.59
LogP ≤ 57.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'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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Related Compounds

6-hydroxy-5-[(2-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid
CID 135467867
sodium 6-hydroxy-5-[(2-sulfophenyl)diazenyl]naphthalene-2-sulfonate
CID 136682992
CID 137235039
CID 137235039
sodium 6-hydroxy-5-[(2-methoxyphenyl)diazenyl]naphthalene-2-sulfonic acid
CID 135421994
CID 170850429
CID 170850429
4-[(2-hydroxynaphthalen-1-yl)diazenyl]-3-methylbenzenesulfonic acid
CID 22117
sodium 5-[(2-hydroxynaphthalen-1-yl)diazenyl]naphthalene-2-sulfonate
CID 135488958
sodium 3-hydroxy-4-[(4-sulfonaphthalen-1-yl)diazenyl]naphthalene-2,7-disulfonic acid
CID 135436497
sodium;hydride;3-hydroxy-4-[(4-sulfonaphthalen-1-yl)diazenyl]naphthalene-2,7-disulfonic acid
CID 173363893
sodium 5-[(2,4-dimethylphenyl)diazenyl]-6-hydroxynaphthalene-2-sulfonic acid
CID 135422001
CID 170839374
CID 170839374
8-[(4-hydroxynaphthalen-1-yl)diazenyl]naphthalene-2-sulfonic acid
CID 4189423

Frequently Asked Questions

What is the IUPAC name of 6-hydroxy-5-[[4-[(2-sulfophenyl)diazenyl]naphthalen-1-yl]diazenyl]naphthalene-2-sulfonic acid?
The IUPAC name of 6-hydroxy-5-[[4-[(2-sulfophenyl)diazenyl]naphthalen-1-yl]diazenyl]naphthalene-2-sulfonic acid (CID 137281246) is 6-hydroxy-5-[[4-[(2-sulfophenyl)diazenyl]naphthalen-1-yl]diazenyl]naphthalene-2-sulfonic acid.
What is the SMILES notation for 6-hydroxy-5-[[4-[(2-sulfophenyl)diazenyl]naphthalen-1-yl]diazenyl]naphthalene-2-sulfonic acid?
The canonical SMILES for 6-hydroxy-5-[[4-[(2-sulfophenyl)diazenyl]naphthalen-1-yl]diazenyl]naphthalene-2-sulfonic acid is O=S(=O)(O)c1ccc2c(/N=N/c3ccc(/N=N/c4ccccc4S(=O)(=O)O)c4ccccc34)c(O)ccc2c1.
What is the InChIKey of 6-hydroxy-5-[[4-[(2-sulfophenyl)diazenyl]naphthalen-1-yl]diazenyl]naphthalene-2-sulfonic acid?
The InChIKey is DUKFICSSCRNYFD-QAVVBOBSSA-N. The full InChI is InChI=1S/C26H18N4O7S2/c31-24-14-9-16-15-17(38(32,33)34)10-11-18(16)26(24)30-28-22-13-12-21(19-5-1-2-6-20(19)22)27-29-23-7-3-4-8-25(23)39(35,36)37/h1-15,31H,(H,32,33,34)(H,35,36,37)/b29-27+,30-28+.
What are the key properties of 6-hydroxy-5-[[4-[(2-sulfophenyl)diazenyl]naphthalen-1-yl]diazenyl]naphthalene-2-sulfonic acid?
6-hydroxy-5-[[4-[(2-sulfophenyl)diazenyl]naphthalen-1-yl]diazenyl]naphthalene-2-sulfonic acid has a molecular weight of 562.59 g/mol, XLogP of 7.02, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxy-5-[[4-[(2-sulfophenyl)diazenyl]naphthalen-1-yl]diazenyl]naphthalene-2-sulfonic acid is sourced from PubChem (CID 137281246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).