sodium 3-hydroxy-4-oxo-2-phenylbenzo[g]chromene-9-sulfonate

C19H11NaO6S — CID 155548880

IUPACsodium 3-hydroxy-4-oxo-2-phenylbenzo[g]chromene-9-sulfonate
SMILESO=c1c(O)c(-c2ccccc2)oc2cc3c(S(=O)(=O)[O-])cccc3cc12.[Na+]
InChIInChI=1S/C19H12O6S.Na/c20-17-14-9-12-7-4-8-16(26(22,23)24)13(12)10-15(14)25-19(18(17)21)11-5-2-1-3-6-11;/h1-10,21H,(H,22,23,24);/q;+1/p-1
InChIKeyJBOFVVWXUGBCAL-UHFFFAOYSA-M
MW390.35 g/mol
LogP0.23
Rot. Bonds2

About sodium 3-hydroxy-4-oxo-2-phenylbenzo[g]chromene-9-sulfonate

sodium 3-hydroxy-4-oxo-2-phenylbenzo[g]chromene-9-sulfonate (PubChem CID 155548880) has the molecular formula C19H11NaO6S and a molecular weight of 390.35 g/mol. Its IUPAC name is sodium 3-hydroxy-4-oxo-2-phenylbenzo[g]chromene-9-sulfonate.

Molecular Properties

Compound Namesodium 3-hydroxy-4-oxo-2-phenylbenzo[g]chromene-9-sulfonate
PubChem CID155548880
Molecular FormulaC19H11NaO6S
Molecular Weight390.35 g/mol
Exact Mass390.02
IUPAC Namesodium 3-hydroxy-4-oxo-2-phenylbenzo[g]chromene-9-sulfonate
SMILESO=c1c(O)c(-c2ccccc2)oc2cc3c(S(=O)(=O)[O-])cccc3cc12.[Na+]
InChIInChI=1S/C19H12O6S.Na/c20-17-14-9-12-7-4-8-16(26(22,23)24)13(12)10-15(14)25-19(18(17)21)11-5-2-1-3-6-11;/h1-10,21H,(H,22,23,24);/q;+1/p-1
InChIKeyJBOFVVWXUGBCAL-UHFFFAOYSA-M
XLogP0.23
TPSA107.64 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.35
LogP ≤ 50.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', '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-hydroxy-4-oxo-2-phenylbenzo[g]chromene-9-sulfonate?
The IUPAC name of sodium 3-hydroxy-4-oxo-2-phenylbenzo[g]chromene-9-sulfonate (CID 155548880) is sodium 3-hydroxy-4-oxo-2-phenylbenzo[g]chromene-9-sulfonate.
What is the SMILES notation for sodium 3-hydroxy-4-oxo-2-phenylbenzo[g]chromene-9-sulfonate?
The canonical SMILES for sodium 3-hydroxy-4-oxo-2-phenylbenzo[g]chromene-9-sulfonate is O=c1c(O)c(-c2ccccc2)oc2cc3c(S(=O)(=O)[O-])cccc3cc12.[Na+].
What is the InChIKey of sodium 3-hydroxy-4-oxo-2-phenylbenzo[g]chromene-9-sulfonate?
The InChIKey is JBOFVVWXUGBCAL-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H12O6S.Na/c20-17-14-9-12-7-4-8-16(26(22,23)24)13(12)10-15(14)25-19(18(17)21)11-5-2-1-3-6-11;/h1-10,21H,(H,22,23,24);/q;+1/p-1.
What are the key properties of sodium 3-hydroxy-4-oxo-2-phenylbenzo[g]chromene-9-sulfonate?
sodium 3-hydroxy-4-oxo-2-phenylbenzo[g]chromene-9-sulfonate has a molecular weight of 390.35 g/mol, XLogP of 0.23, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 3-hydroxy-4-oxo-2-phenylbenzo[g]chromene-9-sulfonate is sourced from PubChem (CID 155548880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).