4-hydroxy-3-[(2-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid

C16H12N2O7S2 — CID 136880360

IUPAC4-hydroxy-3-[(2-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid
SMILESO=S(=O)(O)c1ccccc1/N=N/c1c(S(=O)(=O)O)cc2ccccc2c1O
InChIInChI=1S/C16H12N2O7S2/c19-16-11-6-2-1-5-10(11)9-14(27(23,24)25)15(16)18-17-12-7-3-4-8-13(12)26(20,21)22/h1-9,19H,(H,20,21,22)(H,23,24,25)/b18-17+
InChIKeyQKSXSTJSZUIOSQ-ISLYRVAYSA-N
MW408.41 g/mol
LogP3.45
Rot. Bonds4

About 4-hydroxy-3-[(2-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid

4-hydroxy-3-[(2-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid (PubChem CID 136880360) has the molecular formula C16H12N2O7S2 and a molecular weight of 408.41 g/mol. Its IUPAC name is 4-hydroxy-3-[(2-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid.

Molecular Properties

Compound Name4-hydroxy-3-[(2-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid
PubChem CID136880360
Molecular FormulaC16H12N2O7S2
Molecular Weight408.41 g/mol
Exact Mass408.01
IUPAC Name4-hydroxy-3-[(2-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid
SMILESO=S(=O)(O)c1ccccc1/N=N/c1c(S(=O)(=O)O)cc2ccccc2c1O
InChIInChI=1S/C16H12N2O7S2/c19-16-11-6-2-1-5-10(11)9-14(27(23,24)25)15(16)18-17-12-7-3-4-8-13(12)26(20,21)22/h1-9,19H,(H,20,21,22)(H,23,24,25)/b18-17+
InChIKeyQKSXSTJSZUIOSQ-ISLYRVAYSA-N
XLogP3.45
TPSA153.69 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.41
LogP ≤ 53.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

disodium;5-hydroxy-7-sulfo-6-[(2-sulfonatophenyl)diazenyl]naphthalene-2-sulfonate
CID 136882093
3-[(4-bromo-2-sulfophenyl)diazenyl]-4,5-dihydroxy-6-[(2-sulfophenyl)diazenyl]naphthalene-2,7-disulfonic acid
CID 136806516
4-amino-5-hydroxy-3,6-bis[[8-hydroxy-6-sulfo-7-[(2-sulfophenyl)diazenyl]naphthalen-2-yl]diazenyl]naphthalene-2,7-disulfonic acid
CID 136503002
3-[(2,6-dibromo-4-methylphenyl)diazenyl]-4,5-dihydroxy-6-[(2-sulfophenyl)diazenyl]naphthalene-2,7-disulfonic acid
CID 136740113
6-hydroxy-5-[(2-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid
CID 135467867
4-hydroxy-3-[(2-hydroxy-5-sulfophenyl)diazenyl]naphthalene-2,7-disulfonic acid
CID 163411937
3-[(5-amino-2-sulfophenyl)diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid
CID 135966889
6-hydroxy-5-[[4-[(2-sulfophenyl)diazenyl]naphthalen-1-yl]diazenyl]naphthalene-2-sulfonic acid
CID 137281246
6-amino-4-hydroxy-3-[[4-[(4-sulfophenyl)diazenyl]naphthalen-1-yl]diazenyl]naphthalene-2,7-disulfonic acid
CID 135627073
6-amino-3-[(4-amino-2-sulfophenyl)diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid
CID 165341644
4-amino-5-hydroxy-6-(naphthalen-1-yldiazenyl)-3-phenyldiazenylnaphthalene-1,7-disulfonic acid
CID 136688709
4-[(dimethylamino)methyl]-2-[(1-hydroxy-3-methylnaphthalen-2-yl)diazenyl]benzenesulfonic acid
CID 135626972

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-3-[(2-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid?
The IUPAC name of 4-hydroxy-3-[(2-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid (CID 136880360) is 4-hydroxy-3-[(2-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid.
What is the SMILES notation for 4-hydroxy-3-[(2-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid?
The canonical SMILES for 4-hydroxy-3-[(2-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid is O=S(=O)(O)c1ccccc1/N=N/c1c(S(=O)(=O)O)cc2ccccc2c1O.
What is the InChIKey of 4-hydroxy-3-[(2-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid?
The InChIKey is QKSXSTJSZUIOSQ-ISLYRVAYSA-N. The full InChI is InChI=1S/C16H12N2O7S2/c19-16-11-6-2-1-5-10(11)9-14(27(23,24)25)15(16)18-17-12-7-3-4-8-13(12)26(20,21)22/h1-9,19H,(H,20,21,22)(H,23,24,25)/b18-17+.
What are the key properties of 4-hydroxy-3-[(2-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid?
4-hydroxy-3-[(2-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid has a molecular weight of 408.41 g/mol, XLogP of 3.45, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3-[(2-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid is sourced from PubChem (CID 136880360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).