4-hydroxy-3-[(4-sulfonaphthalen-1-yl)diazenyl]naphthalene-1-sulfonic acid

C20H14N2O7S2 — CID 19119

IUPAC4-hydroxy-3-[(4-sulfonaphthalen-1-yl)diazenyl]naphthalene-1-sulfonic acid
SMILESO=S(=O)(O)c1ccc(/N=N/c2cc(S(=O)(=O)O)c3ccccc3c2O)c2ccccc12
InChIInChI=1S/C20H14N2O7S2/c23-20-15-8-4-3-7-14(15)19(31(27,28)29)11-17(20)22-21-16-9-10-18(30(24,25)26)13-6-2-1-5-12(13)16/h1-11,23H,(H,24,25,26)(H,27,28,29)/b22-21+
InChIKeyTVWOWDDBXAFQDG-QURGRASLSA-N
MW458.47 g/mol
LogP4.61
Rot. Bonds4

About 4-hydroxy-3-[(4-sulfonaphthalen-1-yl)diazenyl]naphthalene-1-sulfonic acid

4-hydroxy-3-[(4-sulfonaphthalen-1-yl)diazenyl]naphthalene-1-sulfonic acid (PubChem CID 19119) has the molecular formula C20H14N2O7S2 and a molecular weight of 458.47 g/mol. Its IUPAC name is 4-hydroxy-3-[(4-sulfonaphthalen-1-yl)diazenyl]naphthalene-1-sulfonic acid.

Molecular Properties

Compound Name4-hydroxy-3-[(4-sulfonaphthalen-1-yl)diazenyl]naphthalene-1-sulfonic acid
PubChem CID19119
Molecular FormulaC20H14N2O7S2
Molecular Weight458.47 g/mol
Exact Mass458.02
IUPAC Name4-hydroxy-3-[(4-sulfonaphthalen-1-yl)diazenyl]naphthalene-1-sulfonic acid
SMILESO=S(=O)(O)c1ccc(/N=N/c2cc(S(=O)(=O)O)c3ccccc3c2O)c2ccccc12
InChIInChI=1S/C20H14N2O7S2/c23-20-15-8-4-3-7-14(15)19(31(27,28)29)11-17(20)22-21-16-9-10-18(30(24,25)26)13-6-2-1-5-12(13)16/h1-11,23H,(H,24,25,26)(H,27,28,29)/b22-21+
InChIKeyTVWOWDDBXAFQDG-QURGRASLSA-N
XLogP4.61
TPSA153.69 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.47
LogP ≤ 54.61
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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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-3-[(4-sulfonaphthalen-1-yl)diazenyl]naphthalene-1-sulfonic acid?
The IUPAC name of 4-hydroxy-3-[(4-sulfonaphthalen-1-yl)diazenyl]naphthalene-1-sulfonic acid (CID 19119) is 4-hydroxy-3-[(4-sulfonaphthalen-1-yl)diazenyl]naphthalene-1-sulfonic acid.
What is the SMILES notation for 4-hydroxy-3-[(4-sulfonaphthalen-1-yl)diazenyl]naphthalene-1-sulfonic acid?
The canonical SMILES for 4-hydroxy-3-[(4-sulfonaphthalen-1-yl)diazenyl]naphthalene-1-sulfonic acid is O=S(=O)(O)c1ccc(/N=N/c2cc(S(=O)(=O)O)c3ccccc3c2O)c2ccccc12.
What is the InChIKey of 4-hydroxy-3-[(4-sulfonaphthalen-1-yl)diazenyl]naphthalene-1-sulfonic acid?
The InChIKey is TVWOWDDBXAFQDG-QURGRASLSA-N. The full InChI is InChI=1S/C20H14N2O7S2/c23-20-15-8-4-3-7-14(15)19(31(27,28)29)11-17(20)22-21-16-9-10-18(30(24,25)26)13-6-2-1-5-12(13)16/h1-11,23H,(H,24,25,26)(H,27,28,29)/b22-21+.
What are the key properties of 4-hydroxy-3-[(4-sulfonaphthalen-1-yl)diazenyl]naphthalene-1-sulfonic acid?
4-hydroxy-3-[(4-sulfonaphthalen-1-yl)diazenyl]naphthalene-1-sulfonic acid has a molecular weight of 458.47 g/mol, XLogP of 4.61, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3-[(4-sulfonaphthalen-1-yl)diazenyl]naphthalene-1-sulfonic acid is sourced from PubChem (CID 19119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).