octyl 9,10,10-trioxothioxanthene-3-carboxylate

C22H24O5S — CID 59582734

IUPACoctyl 9,10,10-trioxothioxanthene-3-carboxylate
SMILESCCCCCCCCOC(=O)c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O
InChIInChI=1S/C22H24O5S/c1-2-3-4-5-6-9-14-27-22(24)16-12-13-18-20(15-16)28(25,26)19-11-8-7-10-17(19)21(18)23/h7-8,10-13,15H,2-6,9,14H2,1H3
InChIKeySZLXJYIDBBPQAV-UHFFFAOYSA-N
MW400.50 g/mol
LogP4.58
Rot. Bonds8

About octyl 9,10,10-trioxothioxanthene-3-carboxylate

octyl 9,10,10-trioxothioxanthene-3-carboxylate (PubChem CID 59582734) has the molecular formula C22H24O5S and a molecular weight of 400.50 g/mol. Its IUPAC name is octyl 9,10,10-trioxothioxanthene-3-carboxylate.

Molecular Properties

Compound Nameoctyl 9,10,10-trioxothioxanthene-3-carboxylate
PubChem CID59582734
Molecular FormulaC22H24O5S
Molecular Weight400.50 g/mol
Exact Mass400.13
IUPAC Nameoctyl 9,10,10-trioxothioxanthene-3-carboxylate
SMILESCCCCCCCCOC(=O)c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O
InChIInChI=1S/C22H24O5S/c1-2-3-4-5-6-9-14-27-22(24)16-12-13-18-20(15-16)28(25,26)19-11-8-7-10-17(19)21(18)23/h7-8,10-13,15H,2-6,9,14H2,1H3
InChIKeySZLXJYIDBBPQAV-UHFFFAOYSA-N
XLogP4.58
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.50
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of octyl 9,10,10-trioxothioxanthene-3-carboxylate?
The IUPAC name of octyl 9,10,10-trioxothioxanthene-3-carboxylate (CID 59582734) is octyl 9,10,10-trioxothioxanthene-3-carboxylate.
What is the SMILES notation for octyl 9,10,10-trioxothioxanthene-3-carboxylate?
The canonical SMILES for octyl 9,10,10-trioxothioxanthene-3-carboxylate is CCCCCCCCOC(=O)c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O.
What is the InChIKey of octyl 9,10,10-trioxothioxanthene-3-carboxylate?
The InChIKey is SZLXJYIDBBPQAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24O5S/c1-2-3-4-5-6-9-14-27-22(24)16-12-13-18-20(15-16)28(25,26)19-11-8-7-10-17(19)21(18)23/h7-8,10-13,15H,2-6,9,14H2,1H3.
What are the key properties of octyl 9,10,10-trioxothioxanthene-3-carboxylate?
octyl 9,10,10-trioxothioxanthene-3-carboxylate has a molecular weight of 400.50 g/mol, XLogP of 4.58, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for octyl 9,10,10-trioxothioxanthene-3-carboxylate is sourced from PubChem (CID 59582734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).