sodium 2-(9-oxothioxanthen-3-yl)oxyethanesulfonate

C15H11NaO5S2 — CID 87090572

IUPACsodium 2-(9-oxothioxanthen-3-yl)oxyethanesulfonate
SMILESO=c1c2ccccc2sc2cc(OCCS(=O)(=O)[O-])ccc12.[Na+]
InChIInChI=1S/C15H12O5S2.Na/c16-15-11-3-1-2-4-13(11)21-14-9-10(5-6-12(14)15)20-7-8-22(17,18)19;/h1-6,9H,7-8H2,(H,17,18,19);/q;+1/p-1
InChIKeyRNYWWGNHFQZJGW-UHFFFAOYSA-M
MW358.37 g/mol
LogP-0.66
Rot. Bonds4

About sodium 2-(9-oxothioxanthen-3-yl)oxyethanesulfonate

sodium 2-(9-oxothioxanthen-3-yl)oxyethanesulfonate (PubChem CID 87090572) has the molecular formula C15H11NaO5S2 and a molecular weight of 358.37 g/mol. Its IUPAC name is sodium 2-(9-oxothioxanthen-3-yl)oxyethanesulfonate.

Molecular Properties

Compound Namesodium 2-(9-oxothioxanthen-3-yl)oxyethanesulfonate
PubChem CID87090572
Molecular FormulaC15H11NaO5S2
Molecular Weight358.37 g/mol
Exact Mass357.99
IUPAC Namesodium 2-(9-oxothioxanthen-3-yl)oxyethanesulfonate
SMILESO=c1c2ccccc2sc2cc(OCCS(=O)(=O)[O-])ccc12.[Na+]
InChIInChI=1S/C15H12O5S2.Na/c16-15-11-3-1-2-4-13(11)21-14-9-10(5-6-12(14)15)20-7-8-22(17,18)19;/h1-6,9H,7-8H2,(H,17,18,19);/q;+1/p-1
InChIKeyRNYWWGNHFQZJGW-UHFFFAOYSA-M
XLogP-0.66
TPSA83.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.37
LogP ≤ 5-0.66
H-Bond Donors ≤ 50
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 2-(9-oxothioxanthen-3-yl)oxyethanesulfonate?
The IUPAC name of sodium 2-(9-oxothioxanthen-3-yl)oxyethanesulfonate (CID 87090572) is sodium 2-(9-oxothioxanthen-3-yl)oxyethanesulfonate.
What is the SMILES notation for sodium 2-(9-oxothioxanthen-3-yl)oxyethanesulfonate?
The canonical SMILES for sodium 2-(9-oxothioxanthen-3-yl)oxyethanesulfonate is O=c1c2ccccc2sc2cc(OCCS(=O)(=O)[O-])ccc12.[Na+].
What is the InChIKey of sodium 2-(9-oxothioxanthen-3-yl)oxyethanesulfonate?
The InChIKey is RNYWWGNHFQZJGW-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H12O5S2.Na/c16-15-11-3-1-2-4-13(11)21-14-9-10(5-6-12(14)15)20-7-8-22(17,18)19;/h1-6,9H,7-8H2,(H,17,18,19);/q;+1/p-1.
What are the key properties of sodium 2-(9-oxothioxanthen-3-yl)oxyethanesulfonate?
sodium 2-(9-oxothioxanthen-3-yl)oxyethanesulfonate has a molecular weight of 358.37 g/mol, XLogP of -0.66, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-(9-oxothioxanthen-3-yl)oxyethanesulfonate is sourced from PubChem (CID 87090572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).