sodium 3-(2-hydroxyphenyl)benzo[f]quinoline-9-sulfonate

C19H12NNaO4S — CID 135499470

IUPACsodium 3-(2-hydroxyphenyl)benzo[f]quinoline-9-sulfonate
SMILESO=S(=O)([O-])c1ccc2ccc3nc(-c4ccccc4O)ccc3c2c1.[Na+]
InChIInChI=1S/C19H13NO4S.Na/c21-19-4-2-1-3-15(19)18-10-8-14-16-11-13(25(22,23)24)7-5-12(16)6-9-17(14)20-18;/h1-11,21H,(H,22,23,24);/q;+1/p-1
InChIKeyGFEXRIBPJLQYJQ-UHFFFAOYSA-M
MW373.37 g/mol
LogP0.67
Rot. Bonds2

About sodium 3-(2-hydroxyphenyl)benzo[f]quinoline-9-sulfonate

sodium 3-(2-hydroxyphenyl)benzo[f]quinoline-9-sulfonate (PubChem CID 135499470) has the molecular formula C19H12NNaO4S and a molecular weight of 373.37 g/mol. Its IUPAC name is sodium 3-(2-hydroxyphenyl)benzo[f]quinoline-9-sulfonate.

Molecular Properties

Compound Namesodium 3-(2-hydroxyphenyl)benzo[f]quinoline-9-sulfonate
PubChem CID135499470
Molecular FormulaC19H12NNaO4S
Molecular Weight373.37 g/mol
Exact Mass373.04
IUPAC Namesodium 3-(2-hydroxyphenyl)benzo[f]quinoline-9-sulfonate
SMILESO=S(=O)([O-])c1ccc2ccc3nc(-c4ccccc4O)ccc3c2c1.[Na+]
InChIInChI=1S/C19H13NO4S.Na/c21-19-4-2-1-3-15(19)18-10-8-14-16-11-13(25(22,23)24)7-5-12(16)6-9-17(14)20-18;/h1-11,21H,(H,22,23,24);/q;+1/p-1
InChIKeyGFEXRIBPJLQYJQ-UHFFFAOYSA-M
XLogP0.67
TPSA90.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.37
LogP ≤ 50.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', '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 3-(2-hydroxyphenyl)benzo[f]quinoline-9-sulfonate?
The IUPAC name of sodium 3-(2-hydroxyphenyl)benzo[f]quinoline-9-sulfonate (CID 135499470) is sodium 3-(2-hydroxyphenyl)benzo[f]quinoline-9-sulfonate.
What is the SMILES notation for sodium 3-(2-hydroxyphenyl)benzo[f]quinoline-9-sulfonate?
The canonical SMILES for sodium 3-(2-hydroxyphenyl)benzo[f]quinoline-9-sulfonate is O=S(=O)([O-])c1ccc2ccc3nc(-c4ccccc4O)ccc3c2c1.[Na+].
What is the InChIKey of sodium 3-(2-hydroxyphenyl)benzo[f]quinoline-9-sulfonate?
The InChIKey is GFEXRIBPJLQYJQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H13NO4S.Na/c21-19-4-2-1-3-15(19)18-10-8-14-16-11-13(25(22,23)24)7-5-12(16)6-9-17(14)20-18;/h1-11,21H,(H,22,23,24);/q;+1/p-1.
What are the key properties of sodium 3-(2-hydroxyphenyl)benzo[f]quinoline-9-sulfonate?
sodium 3-(2-hydroxyphenyl)benzo[f]quinoline-9-sulfonate has a molecular weight of 373.37 g/mol, XLogP of 0.67, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 3-(2-hydroxyphenyl)benzo[f]quinoline-9-sulfonate is sourced from PubChem (CID 135499470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).