sodium 7-anilino-4-hydroxynaphthalene-2-sulfonate

C16H12NNaO4S — CID 23668670

IUPACsodium 7-anilino-4-hydroxynaphthalene-2-sulfonate
SMILESO=S(=O)([O-])c1cc(O)c2ccc(Nc3ccccc3)cc2c1.[Na+]
InChIInChI=1S/C16H13NO4S.Na/c18-16-10-14(22(19,20)21)9-11-8-13(6-7-15(11)16)17-12-4-2-1-3-5-12;/h1-10,17-18H,(H,19,20,21);/q;+1/p-1
InChIKeyIFDKBIXAJJBAQT-UHFFFAOYSA-M
MW337.33 g/mol
LogP0.20
Rot. Bonds3

About sodium 7-anilino-4-hydroxynaphthalene-2-sulfonate

sodium 7-anilino-4-hydroxynaphthalene-2-sulfonate (PubChem CID 23668670) has the molecular formula C16H12NNaO4S and a molecular weight of 337.33 g/mol. Its IUPAC name is sodium 7-anilino-4-hydroxynaphthalene-2-sulfonate.

Molecular Properties

Compound Namesodium 7-anilino-4-hydroxynaphthalene-2-sulfonate
PubChem CID23668670
Molecular FormulaC16H12NNaO4S
Molecular Weight337.33 g/mol
Exact Mass337.04
IUPAC Namesodium 7-anilino-4-hydroxynaphthalene-2-sulfonate
SMILESO=S(=O)([O-])c1cc(O)c2ccc(Nc3ccccc3)cc2c1.[Na+]
InChIInChI=1S/C16H13NO4S.Na/c18-16-10-14(22(19,20)21)9-11-8-13(6-7-15(11)16)17-12-4-2-1-3-5-12;/h1-10,17-18H,(H,19,20,21);/q;+1/p-1
InChIKeyIFDKBIXAJJBAQT-UHFFFAOYSA-M
XLogP0.20
TPSA89.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.33
LogP ≤ 50.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of sodium 7-anilino-4-hydroxynaphthalene-2-sulfonate?
The IUPAC name of sodium 7-anilino-4-hydroxynaphthalene-2-sulfonate (CID 23668670) is sodium 7-anilino-4-hydroxynaphthalene-2-sulfonate.
What is the SMILES notation for sodium 7-anilino-4-hydroxynaphthalene-2-sulfonate?
The canonical SMILES for sodium 7-anilino-4-hydroxynaphthalene-2-sulfonate is O=S(=O)([O-])c1cc(O)c2ccc(Nc3ccccc3)cc2c1.[Na+].
What is the InChIKey of sodium 7-anilino-4-hydroxynaphthalene-2-sulfonate?
The InChIKey is IFDKBIXAJJBAQT-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H13NO4S.Na/c18-16-10-14(22(19,20)21)9-11-8-13(6-7-15(11)16)17-12-4-2-1-3-5-12;/h1-10,17-18H,(H,19,20,21);/q;+1/p-1.
What are the key properties of sodium 7-anilino-4-hydroxynaphthalene-2-sulfonate?
sodium 7-anilino-4-hydroxynaphthalene-2-sulfonate has a molecular weight of 337.33 g/mol, XLogP of 0.20, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 7-anilino-4-hydroxynaphthalene-2-sulfonate is sourced from PubChem (CID 23668670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).