sodium (9-oxothioxanthen-1-yl) carbonate

C14H7NaO4S — CID 70572982

IUPACsodium (9-oxothioxanthen-1-yl) carbonate
SMILESO=C([O-])Oc1cccc2sc3ccccc3c(=O)c12.[Na+]
InChIInChI=1S/C14H8O4S.Na/c15-13-8-4-1-2-6-10(8)19-11-7-3-5-9(12(11)13)18-14(16)17;/h1-7H,(H,16,17);/q;+1/p-1
InChIKeyZCTXNKSYQVMPBC-UHFFFAOYSA-M
MW294.26 g/mol
LogP-0.86
Rot. Bonds1

About sodium (9-oxothioxanthen-1-yl) carbonate

sodium (9-oxothioxanthen-1-yl) carbonate (PubChem CID 70572982) has the molecular formula C14H7NaO4S and a molecular weight of 294.26 g/mol. Its IUPAC name is sodium (9-oxothioxanthen-1-yl) carbonate.

Molecular Properties

Compound Namesodium (9-oxothioxanthen-1-yl) carbonate
PubChem CID70572982
Molecular FormulaC14H7NaO4S
Molecular Weight294.26 g/mol
Exact Mass294.00
IUPAC Namesodium (9-oxothioxanthen-1-yl) carbonate
SMILESO=C([O-])Oc1cccc2sc3ccccc3c(=O)c12.[Na+]
InChIInChI=1S/C14H8O4S.Na/c15-13-8-4-1-2-6-10(8)19-11-7-3-5-9(12(11)13)18-14(16)17;/h1-7H,(H,16,17);/q;+1/p-1
InChIKeyZCTXNKSYQVMPBC-UHFFFAOYSA-M
XLogP-0.86
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.26
LogP ≤ 5-0.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of sodium (9-oxothioxanthen-1-yl) carbonate?
The IUPAC name of sodium (9-oxothioxanthen-1-yl) carbonate (CID 70572982) is sodium (9-oxothioxanthen-1-yl) carbonate.
What is the SMILES notation for sodium (9-oxothioxanthen-1-yl) carbonate?
The canonical SMILES for sodium (9-oxothioxanthen-1-yl) carbonate is O=C([O-])Oc1cccc2sc3ccccc3c(=O)c12.[Na+].
What is the InChIKey of sodium (9-oxothioxanthen-1-yl) carbonate?
The InChIKey is ZCTXNKSYQVMPBC-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H8O4S.Na/c15-13-8-4-1-2-6-10(8)19-11-7-3-5-9(12(11)13)18-14(16)17;/h1-7H,(H,16,17);/q;+1/p-1.
What are the key properties of sodium (9-oxothioxanthen-1-yl) carbonate?
sodium (9-oxothioxanthen-1-yl) carbonate has a molecular weight of 294.26 g/mol, XLogP of -0.86, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (9-oxothioxanthen-1-yl) carbonate is sourced from PubChem (CID 70572982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).