3-hydroxy-2-[(2-hydroxynaphthalen-1-yl)diazenyl]naphthalene-1-sulfonic acid

C20H14N2O5S — CID 136595298

IUPAC3-hydroxy-2-[(2-hydroxynaphthalen-1-yl)diazenyl]naphthalene-1-sulfonic acid
SMILESO=S(=O)(O)c1c(/N=N/c2c(O)ccc3ccccc23)c(O)cc2ccccc12
InChIInChI=1S/C20H14N2O5S/c23-16-10-9-12-5-1-3-7-14(12)18(16)21-22-19-17(24)11-13-6-2-4-8-15(13)20(19)28(25,26)27/h1-11,23-24H,(H,25,26,27)/b22-21+
InChIKeyDDDLRRUCKKRXNO-QURGRASLSA-N
MW394.41 g/mol
LogP5.07
Rot. Bonds3

About 3-hydroxy-2-[(2-hydroxynaphthalen-1-yl)diazenyl]naphthalene-1-sulfonic acid

3-hydroxy-2-[(2-hydroxynaphthalen-1-yl)diazenyl]naphthalene-1-sulfonic acid (PubChem CID 136595298) has the molecular formula C20H14N2O5S and a molecular weight of 394.41 g/mol. Its IUPAC name is 3-hydroxy-2-[(2-hydroxynaphthalen-1-yl)diazenyl]naphthalene-1-sulfonic acid.

Molecular Properties

Compound Name3-hydroxy-2-[(2-hydroxynaphthalen-1-yl)diazenyl]naphthalene-1-sulfonic acid
PubChem CID136595298
Molecular FormulaC20H14N2O5S
Molecular Weight394.41 g/mol
Exact Mass394.06
IUPAC Name3-hydroxy-2-[(2-hydroxynaphthalen-1-yl)diazenyl]naphthalene-1-sulfonic acid
SMILESO=S(=O)(O)c1c(/N=N/c2c(O)ccc3ccccc23)c(O)cc2ccccc12
InChIInChI=1S/C20H14N2O5S/c23-16-10-9-12-5-1-3-7-14(12)18(16)21-22-19-17(24)11-13-6-2-4-8-15(13)20(19)28(25,26)27/h1-11,23-24H,(H,25,26,27)/b22-21+
InChIKeyDDDLRRUCKKRXNO-QURGRASLSA-N
XLogP5.07
TPSA119.55 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.41
LogP ≤ 55.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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-[(2-hydroxynaphthalen-1-yl)diazenyl]naphthalene-1-sulfonic acid?
The IUPAC name of 3-hydroxy-2-[(2-hydroxynaphthalen-1-yl)diazenyl]naphthalene-1-sulfonic acid (CID 136595298) is 3-hydroxy-2-[(2-hydroxynaphthalen-1-yl)diazenyl]naphthalene-1-sulfonic acid.
What is the SMILES notation for 3-hydroxy-2-[(2-hydroxynaphthalen-1-yl)diazenyl]naphthalene-1-sulfonic acid?
The canonical SMILES for 3-hydroxy-2-[(2-hydroxynaphthalen-1-yl)diazenyl]naphthalene-1-sulfonic acid is O=S(=O)(O)c1c(/N=N/c2c(O)ccc3ccccc23)c(O)cc2ccccc12.
What is the InChIKey of 3-hydroxy-2-[(2-hydroxynaphthalen-1-yl)diazenyl]naphthalene-1-sulfonic acid?
The InChIKey is DDDLRRUCKKRXNO-QURGRASLSA-N. The full InChI is InChI=1S/C20H14N2O5S/c23-16-10-9-12-5-1-3-7-14(12)18(16)21-22-19-17(24)11-13-6-2-4-8-15(13)20(19)28(25,26)27/h1-11,23-24H,(H,25,26,27)/b22-21+.
What are the key properties of 3-hydroxy-2-[(2-hydroxynaphthalen-1-yl)diazenyl]naphthalene-1-sulfonic acid?
3-hydroxy-2-[(2-hydroxynaphthalen-1-yl)diazenyl]naphthalene-1-sulfonic acid has a molecular weight of 394.41 g/mol, XLogP of 5.07, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2-[(2-hydroxynaphthalen-1-yl)diazenyl]naphthalene-1-sulfonic acid is sourced from PubChem (CID 136595298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).