sodium 4-(7-oxobenzo[a]phenalen-3-yl)oxybenzenesulfonate

C23H13NaO5S — CID 72699341

IUPACsodium 4-(7-oxobenzo[a]phenalen-3-yl)oxybenzenesulfonate
SMILESO=C1c2ccccc2-c2ccc(Oc3ccc(S(=O)(=O)[O-])cc3)c3cccc1c23.[Na+]
InChIInChI=1S/C23H14O5S.Na/c24-23-18-5-2-1-4-16(18)17-12-13-21(19-6-3-7-20(23)22(17)19)28-14-8-10-15(11-9-14)29(25,26)27;/h1-13H,(H,25,26,27);/q;+1/p-1
InChIKeyNZKPWQLWNUMVCS-UHFFFAOYSA-M
MW424.41 g/mol
LogP1.75
Rot. Bonds3

About sodium 4-(7-oxobenzo[a]phenalen-3-yl)oxybenzenesulfonate

sodium 4-(7-oxobenzo[a]phenalen-3-yl)oxybenzenesulfonate (PubChem CID 72699341) has the molecular formula C23H13NaO5S and a molecular weight of 424.41 g/mol. Its IUPAC name is sodium 4-(7-oxobenzo[a]phenalen-3-yl)oxybenzenesulfonate.

Molecular Properties

Compound Namesodium 4-(7-oxobenzo[a]phenalen-3-yl)oxybenzenesulfonate
PubChem CID72699341
Molecular FormulaC23H13NaO5S
Molecular Weight424.41 g/mol
Exact Mass424.04
IUPAC Namesodium 4-(7-oxobenzo[a]phenalen-3-yl)oxybenzenesulfonate
SMILESO=C1c2ccccc2-c2ccc(Oc3ccc(S(=O)(=O)[O-])cc3)c3cccc1c23.[Na+]
InChIInChI=1S/C23H14O5S.Na/c24-23-18-5-2-1-4-16(18)17-12-13-21(19-6-3-7-20(23)22(17)19)28-14-8-10-15(11-9-14)29(25,26)27;/h1-13H,(H,25,26,27);/q;+1/p-1
InChIKeyNZKPWQLWNUMVCS-UHFFFAOYSA-M
XLogP1.75
TPSA83.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.41
LogP ≤ 51.75
H-Bond Donors ≤ 50
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 4-(7-oxobenzo[a]phenalen-3-yl)oxybenzenesulfonate?
The IUPAC name of sodium 4-(7-oxobenzo[a]phenalen-3-yl)oxybenzenesulfonate (CID 72699341) is sodium 4-(7-oxobenzo[a]phenalen-3-yl)oxybenzenesulfonate.
What is the SMILES notation for sodium 4-(7-oxobenzo[a]phenalen-3-yl)oxybenzenesulfonate?
The canonical SMILES for sodium 4-(7-oxobenzo[a]phenalen-3-yl)oxybenzenesulfonate is O=C1c2ccccc2-c2ccc(Oc3ccc(S(=O)(=O)[O-])cc3)c3cccc1c23.[Na+].
What is the InChIKey of sodium 4-(7-oxobenzo[a]phenalen-3-yl)oxybenzenesulfonate?
The InChIKey is NZKPWQLWNUMVCS-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H14O5S.Na/c24-23-18-5-2-1-4-16(18)17-12-13-21(19-6-3-7-20(23)22(17)19)28-14-8-10-15(11-9-14)29(25,26)27;/h1-13H,(H,25,26,27);/q;+1/p-1.
What are the key properties of sodium 4-(7-oxobenzo[a]phenalen-3-yl)oxybenzenesulfonate?
sodium 4-(7-oxobenzo[a]phenalen-3-yl)oxybenzenesulfonate has a molecular weight of 424.41 g/mol, XLogP of 1.75, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 4-(7-oxobenzo[a]phenalen-3-yl)oxybenzenesulfonate is sourced from PubChem (CID 72699341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).