3-hydroxy-2-[(4-phenyldiazenylphenyl)diazenyl]-1H-naphthalene-1,2-disulfonic acid

C22H18N4O7S2 — CID 87287861

IUPAC3-hydroxy-2-[(4-phenyldiazenylphenyl)diazenyl]-1H-naphthalene-1,2-disulfonic acid
SMILESO=S(=O)(O)C1c2ccccc2C=C(O)C1(/N=N/c1ccc(/N=N/c2ccccc2)cc1)S(=O)(=O)O
InChIInChI=1S/C22H18N4O7S2/c27-20-14-15-6-4-5-9-19(15)21(34(28,29)30)22(20,35(31,32)33)26-25-18-12-10-17(11-13-18)24-23-16-7-2-1-3-8-16/h1-14,21,27H,(H,28,29,30)(H,31,32,33)/b24-23+,26-25+
InChIKeyMXHPLDJKBDDIJZ-QSZPNPOGSA-N
MW514.54 g/mol
LogP5.31
Rot. Bonds6

About 3-hydroxy-2-[(4-phenyldiazenylphenyl)diazenyl]-1H-naphthalene-1,2-disulfonic acid

3-hydroxy-2-[(4-phenyldiazenylphenyl)diazenyl]-1H-naphthalene-1,2-disulfonic acid (PubChem CID 87287861) has the molecular formula C22H18N4O7S2 and a molecular weight of 514.54 g/mol. Its IUPAC name is 3-hydroxy-2-[(4-phenyldiazenylphenyl)diazenyl]-1H-naphthalene-1,2-disulfonic acid.

Molecular Properties

Compound Name3-hydroxy-2-[(4-phenyldiazenylphenyl)diazenyl]-1H-naphthalene-1,2-disulfonic acid
PubChem CID87287861
Molecular FormulaC22H18N4O7S2
Molecular Weight514.54 g/mol
Exact Mass514.06
IUPAC Name3-hydroxy-2-[(4-phenyldiazenylphenyl)diazenyl]-1H-naphthalene-1,2-disulfonic acid
SMILESO=S(=O)(O)C1c2ccccc2C=C(O)C1(/N=N/c1ccc(/N=N/c2ccccc2)cc1)S(=O)(=O)O
InChIInChI=1S/C22H18N4O7S2/c27-20-14-15-6-4-5-9-19(15)21(34(28,29)30)22(20,35(31,32)33)26-25-18-12-10-17(11-13-18)24-23-16-7-2-1-3-8-16/h1-14,21,27H,(H,28,29,30)(H,31,32,33)/b24-23+,26-25+
InChIKeyMXHPLDJKBDDIJZ-QSZPNPOGSA-N
XLogP5.31
TPSA178.41 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.54
LogP ≤ 55.31
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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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2-[(4-phenyldiazenylphenyl)diazenyl]-1H-naphthalene-1,2-disulfonic acid?
The IUPAC name of 3-hydroxy-2-[(4-phenyldiazenylphenyl)diazenyl]-1H-naphthalene-1,2-disulfonic acid (CID 87287861) is 3-hydroxy-2-[(4-phenyldiazenylphenyl)diazenyl]-1H-naphthalene-1,2-disulfonic acid.
What is the SMILES notation for 3-hydroxy-2-[(4-phenyldiazenylphenyl)diazenyl]-1H-naphthalene-1,2-disulfonic acid?
The canonical SMILES for 3-hydroxy-2-[(4-phenyldiazenylphenyl)diazenyl]-1H-naphthalene-1,2-disulfonic acid is O=S(=O)(O)C1c2ccccc2C=C(O)C1(/N=N/c1ccc(/N=N/c2ccccc2)cc1)S(=O)(=O)O.
What is the InChIKey of 3-hydroxy-2-[(4-phenyldiazenylphenyl)diazenyl]-1H-naphthalene-1,2-disulfonic acid?
The InChIKey is MXHPLDJKBDDIJZ-QSZPNPOGSA-N. The full InChI is InChI=1S/C22H18N4O7S2/c27-20-14-15-6-4-5-9-19(15)21(34(28,29)30)22(20,35(31,32)33)26-25-18-12-10-17(11-13-18)24-23-16-7-2-1-3-8-16/h1-14,21,27H,(H,28,29,30)(H,31,32,33)/b24-23+,26-25+.
What are the key properties of 3-hydroxy-2-[(4-phenyldiazenylphenyl)diazenyl]-1H-naphthalene-1,2-disulfonic acid?
3-hydroxy-2-[(4-phenyldiazenylphenyl)diazenyl]-1H-naphthalene-1,2-disulfonic acid has a molecular weight of 514.54 g/mol, XLogP of 5.31, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2-[(4-phenyldiazenylphenyl)diazenyl]-1H-naphthalene-1,2-disulfonic acid is sourced from PubChem (CID 87287861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).