3-[(3-hydroxy-2-phenyldiazenylphenyl)diazenyl]naphthalene-2,7-disulfonic acid

C22H16N4O7S2 — CID 137218994

IUPAC3-[(3-hydroxy-2-phenyldiazenylphenyl)diazenyl]naphthalene-2,7-disulfonic acid
SMILESO=S(=O)(O)c1ccc2cc(/N=N/c3cccc(O)c3/N=N/c3ccccc3)c(S(=O)(=O)O)cc2c1
InChIInChI=1S/C22H16N4O7S2/c27-20-8-4-7-18(22(20)26-23-16-5-2-1-3-6-16)24-25-19-12-14-9-10-17(34(28,29)30)11-15(14)13-21(19)35(31,32)33/h1-13,27H,(H,28,29,30)(H,31,32,33)/b25-24+,26-23+
InChIKeyRRQIQCYVVWCNKK-GDNNORCTSA-N
MW512.53 g/mol
LogP5.87
Rot. Bonds6

About 3-[(3-hydroxy-2-phenyldiazenylphenyl)diazenyl]naphthalene-2,7-disulfonic acid

3-[(3-hydroxy-2-phenyldiazenylphenyl)diazenyl]naphthalene-2,7-disulfonic acid (PubChem CID 137218994) has the molecular formula C22H16N4O7S2 and a molecular weight of 512.53 g/mol. Its IUPAC name is 3-[(3-hydroxy-2-phenyldiazenylphenyl)diazenyl]naphthalene-2,7-disulfonic acid.

Molecular Properties

Compound Name3-[(3-hydroxy-2-phenyldiazenylphenyl)diazenyl]naphthalene-2,7-disulfonic acid
PubChem CID137218994
Molecular FormulaC22H16N4O7S2
Molecular Weight512.53 g/mol
Exact Mass512.05
IUPAC Name3-[(3-hydroxy-2-phenyldiazenylphenyl)diazenyl]naphthalene-2,7-disulfonic acid
SMILESO=S(=O)(O)c1ccc2cc(/N=N/c3cccc(O)c3/N=N/c3ccccc3)c(S(=O)(=O)O)cc2c1
InChIInChI=1S/C22H16N4O7S2/c27-20-8-4-7-18(22(20)26-23-16-5-2-1-3-6-16)24-25-19-12-14-9-10-17(34(28,29)30)11-15(14)13-21(19)35(31,32)33/h1-13,27H,(H,28,29,30)(H,31,32,33)/b25-24+,26-23+
InChIKeyRRQIQCYVVWCNKK-GDNNORCTSA-N
XLogP5.87
TPSA178.41 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.53
LogP ≤ 55.87
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

CID 170850429
CID 170850429
6-hydroxy-5-[(2-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid
CID 135467867
CID 170839374
CID 170839374
6-hydroxy-5-[(3-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid
CID 16869
sodium 4,5-dihydroxy-3-phenyldiazenylnaphthalene-2,7-disulfonic acid
CID 135436511
disodium;3-phenyldiazenylnaphthalene-2,7-disulfonate
CID 162224475
6-hydroxy-5-[[4-[(2-sulfophenyl)diazenyl]naphthalen-1-yl]diazenyl]naphthalene-2-sulfonic acid
CID 137281246
3-[[4-[(2-amino-5-hydroxyphenyl)diazenyl]phenyl]diazenyl]-6-phenyldiazenylnaphthalene-2,7-disulfonic acid
CID 136855575
CID 137235039
CID 137235039
SODIUM 5-(4-CL-PH-AZO)-6-HO-NAPHTHALENE-2-SULFONATE(ACID ORANGE 31 C.I. 15995)
CID 137228287
disodium;4-hydroxy-5-oxido-6-phenyldiazenyl-7-sulfonaphthalene-2-sulfonate
CID 170839401
6-amino-4-hydroxy-3-[[4-[(4-phenyldiazenyl-6-sulfonaphthalen-1-yl)diazenyl]-6-sulfonaphthalen-1-yl]diazenyl]naphthalene-2-sulfonic acid
CID 4189029

Frequently Asked Questions

What is the IUPAC name of 3-[(3-hydroxy-2-phenyldiazenylphenyl)diazenyl]naphthalene-2,7-disulfonic acid?
The IUPAC name of 3-[(3-hydroxy-2-phenyldiazenylphenyl)diazenyl]naphthalene-2,7-disulfonic acid (CID 137218994) is 3-[(3-hydroxy-2-phenyldiazenylphenyl)diazenyl]naphthalene-2,7-disulfonic acid.
What is the SMILES notation for 3-[(3-hydroxy-2-phenyldiazenylphenyl)diazenyl]naphthalene-2,7-disulfonic acid?
The canonical SMILES for 3-[(3-hydroxy-2-phenyldiazenylphenyl)diazenyl]naphthalene-2,7-disulfonic acid is O=S(=O)(O)c1ccc2cc(/N=N/c3cccc(O)c3/N=N/c3ccccc3)c(S(=O)(=O)O)cc2c1.
What is the InChIKey of 3-[(3-hydroxy-2-phenyldiazenylphenyl)diazenyl]naphthalene-2,7-disulfonic acid?
The InChIKey is RRQIQCYVVWCNKK-GDNNORCTSA-N. The full InChI is InChI=1S/C22H16N4O7S2/c27-20-8-4-7-18(22(20)26-23-16-5-2-1-3-6-16)24-25-19-12-14-9-10-17(34(28,29)30)11-15(14)13-21(19)35(31,32)33/h1-13,27H,(H,28,29,30)(H,31,32,33)/b25-24+,26-23+.
What are the key properties of 3-[(3-hydroxy-2-phenyldiazenylphenyl)diazenyl]naphthalene-2,7-disulfonic acid?
3-[(3-hydroxy-2-phenyldiazenylphenyl)diazenyl]naphthalene-2,7-disulfonic acid has a molecular weight of 512.53 g/mol, XLogP of 5.87, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-hydroxy-2-phenyldiazenylphenyl)diazenyl]naphthalene-2,7-disulfonic acid is sourced from PubChem (CID 137218994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).