sodium 4-[(2-hydroxynaphthalen-1-yl)diazenyl]naphthalene-1-sulfonate

C20H13N2NaO4S — CID 135465069

IUPACsodium 4-[(2-hydroxynaphthalen-1-yl)diazenyl]naphthalene-1-sulfonate
SMILESO=S(=O)([O-])c1ccc(/N=N/c2c(O)ccc3ccccc23)c2ccccc12.[Na+]
InChIInChI=1S/C20H14N2O4S.Na/c23-18-11-9-13-5-1-2-6-14(13)20(18)22-21-17-10-12-19(27(24,25)26)16-8-4-3-7-15(16)17;/h1-12,23H,(H,24,25,26);/q;+1/p-1/b22-21+;
InChIKeyLGZQSRCLLIPAEE-QUABFQRHSA-M
MW400.39 g/mol
LogP2.02
Rot. Bonds3

About sodium 4-[(2-hydroxynaphthalen-1-yl)diazenyl]naphthalene-1-sulfonate

sodium 4-[(2-hydroxynaphthalen-1-yl)diazenyl]naphthalene-1-sulfonate (PubChem CID 135465069) has the molecular formula C20H13N2NaO4S and a molecular weight of 400.39 g/mol. Its IUPAC name is sodium 4-[(2-hydroxynaphthalen-1-yl)diazenyl]naphthalene-1-sulfonate.

Molecular Properties

Compound Namesodium 4-[(2-hydroxynaphthalen-1-yl)diazenyl]naphthalene-1-sulfonate
PubChem CID135465069
Molecular FormulaC20H13N2NaO4S
Molecular Weight400.39 g/mol
Exact Mass400.05
IUPAC Namesodium 4-[(2-hydroxynaphthalen-1-yl)diazenyl]naphthalene-1-sulfonate
SMILESO=S(=O)([O-])c1ccc(/N=N/c2c(O)ccc3ccccc23)c2ccccc12.[Na+]
InChIInChI=1S/C20H14N2O4S.Na/c23-18-11-9-13-5-1-2-6-14(13)20(18)22-21-17-10-12-19(27(24,25)26)16-8-4-3-7-15(16)17;/h1-12,23H,(H,24,25,26);/q;+1/p-1/b22-21+;
InChIKeyLGZQSRCLLIPAEE-QUABFQRHSA-M
XLogP2.02
TPSA102.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.39
LogP ≤ 52.02
H-Bond Donors ≤ 51
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 sodium 4-[(2-hydroxynaphthalen-1-yl)diazenyl]naphthalene-1-sulfonate?
The IUPAC name of sodium 4-[(2-hydroxynaphthalen-1-yl)diazenyl]naphthalene-1-sulfonate (CID 135465069) is sodium 4-[(2-hydroxynaphthalen-1-yl)diazenyl]naphthalene-1-sulfonate.
What is the SMILES notation for sodium 4-[(2-hydroxynaphthalen-1-yl)diazenyl]naphthalene-1-sulfonate?
The canonical SMILES for sodium 4-[(2-hydroxynaphthalen-1-yl)diazenyl]naphthalene-1-sulfonate is O=S(=O)([O-])c1ccc(/N=N/c2c(O)ccc3ccccc23)c2ccccc12.[Na+].
What is the InChIKey of sodium 4-[(2-hydroxynaphthalen-1-yl)diazenyl]naphthalene-1-sulfonate?
The InChIKey is LGZQSRCLLIPAEE-QUABFQRHSA-M. The full InChI is InChI=1S/C20H14N2O4S.Na/c23-18-11-9-13-5-1-2-6-14(13)20(18)22-21-17-10-12-19(27(24,25)26)16-8-4-3-7-15(16)17;/h1-12,23H,(H,24,25,26);/q;+1/p-1/b22-21+;.
What are the key properties of sodium 4-[(2-hydroxynaphthalen-1-yl)diazenyl]naphthalene-1-sulfonate?
sodium 4-[(2-hydroxynaphthalen-1-yl)diazenyl]naphthalene-1-sulfonate has a molecular weight of 400.39 g/mol, XLogP of 2.02, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 4-[(2-hydroxynaphthalen-1-yl)diazenyl]naphthalene-1-sulfonate is sourced from PubChem (CID 135465069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).