6-hydroxy-5-[(3-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid

C16H12N2O7S2 — CID 16869

IUPAC6-hydroxy-5-[(3-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid
SMILESO=S(=O)(O)c1cccc(/N=N/c2c(O)ccc3cc(S(=O)(=O)O)ccc23)c1
InChIInChI=1S/C16H12N2O7S2/c19-15-7-4-10-8-13(27(23,24)25)5-6-14(10)16(15)18-17-11-2-1-3-12(9-11)26(20,21)22/h1-9,19H,(H,20,21,22)(H,23,24,25)/b18-17+
InChIKeyFDKBMCRSDXMDOJ-ISLYRVAYSA-N
MW408.41 g/mol
LogP3.45
Rot. Bonds4

About 6-hydroxy-5-[(3-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid

6-hydroxy-5-[(3-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid (PubChem CID 16869) has the molecular formula C16H12N2O7S2 and a molecular weight of 408.41 g/mol. Its IUPAC name is 6-hydroxy-5-[(3-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid.

Molecular Properties

Compound Name6-hydroxy-5-[(3-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid
PubChem CID16869
Molecular FormulaC16H12N2O7S2
Molecular Weight408.41 g/mol
Exact Mass408.01
IUPAC Name6-hydroxy-5-[(3-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid
SMILESO=S(=O)(O)c1cccc(/N=N/c2c(O)ccc3cc(S(=O)(=O)O)ccc23)c1
InChIInChI=1S/C16H12N2O7S2/c19-15-7-4-10-8-13(27(23,24)25)5-6-14(10)16(15)18-17-11-2-1-3-12(9-11)26(20,21)22/h1-9,19H,(H,20,21,22)(H,23,24,25)/b18-17+
InChIKeyFDKBMCRSDXMDOJ-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

CID 170839374
CID 170839374
CID 170850429
CID 170850429
SODIUM 5-(4-CL-PH-AZO)-6-HO-NAPHTHALENE-2-SULFONATE(ACID ORANGE 31 C.I. 15995)
CID 137228287
sodium 4-[[4-[(2-hydroxy-6-sulfonaphthalen-1-yl)diazenyl]phenyl]diazenyl]benzenesulfonate
CID 136502141
6-hydroxy-5-[[4-[4-[(2-hydroxy-6-sulfonaphthalen-1-yl)diazenyl]-2-methylphenyl]-3-methylphenyl]diazenyl]naphthalene-2-sulfonic acid
CID 136714884
CID 137221884
CID 137221884
3-[(2-hydroxy-6-methylnaphthalen-1-yl)diazenyl]benzenesulfonate
CID 135984927
6-hydroxy-5-[[4-[(E)-2-[4-[(2-hydroxy-6-sulfonaphthalen-1-yl)diazenyl]-2-sulfophenyl]ethenyl]-3-sulfophenyl]diazenyl]naphthalene-2-sulfonic acid
CID 135484801
6-hydroxy-5-[[4-[(Z)-2-[4-[(2-hydroxy-6-sulfonaphthalen-1-yl)diazenyl]-2-sulfophenyl]ethenyl]-3-sulfophenyl]diazenyl]naphthalene-2-sulfonic acid
CID 135499323
6-hydroxy-5-[(2-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid
CID 135467867
CID 137221760
CID 137221760
CID 137235039
CID 137235039

Frequently Asked Questions

What is the IUPAC name of 6-hydroxy-5-[(3-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid?
The IUPAC name of 6-hydroxy-5-[(3-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid (CID 16869) is 6-hydroxy-5-[(3-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid.
What is the SMILES notation for 6-hydroxy-5-[(3-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid?
The canonical SMILES for 6-hydroxy-5-[(3-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid is O=S(=O)(O)c1cccc(/N=N/c2c(O)ccc3cc(S(=O)(=O)O)ccc23)c1.
What is the InChIKey of 6-hydroxy-5-[(3-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid?
The InChIKey is FDKBMCRSDXMDOJ-ISLYRVAYSA-N. The full InChI is InChI=1S/C16H12N2O7S2/c19-15-7-4-10-8-13(27(23,24)25)5-6-14(10)16(15)18-17-11-2-1-3-12(9-11)26(20,21)22/h1-9,19H,(H,20,21,22)(H,23,24,25)/b18-17+.
What are the key properties of 6-hydroxy-5-[(3-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid?
6-hydroxy-5-[(3-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 6-hydroxy-5-[(3-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid is sourced from PubChem (CID 16869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).