ethyl 10-chloro-9-oxothioxanthen-10-ium-1-carboxylate

C16H12ClO3S+ — CID 172862252

IUPACethyl 10-chloro-9-oxothioxanthen-10-ium-1-carboxylate
SMILESCCOC(=O)c1cccc2c1c(=O)c1ccccc1[s+]2Cl
InChIInChI=1S/C16H12ClO3S/c1-2-20-16(19)11-7-5-9-13-14(11)15(18)10-6-3-4-8-12(10)21(13)17/h3-9H,2H2,1H3/q+1
InChIKeyZMXNYYFDXADELP-UHFFFAOYSA-N
MW319.79 g/mol
LogP4.28
Rot. Bonds2

About ethyl 10-chloro-9-oxothioxanthen-10-ium-1-carboxylate

ethyl 10-chloro-9-oxothioxanthen-10-ium-1-carboxylate (PubChem CID 172862252) has the molecular formula C16H12ClO3S+ and a molecular weight of 319.79 g/mol. Its IUPAC name is ethyl 10-chloro-9-oxothioxanthen-10-ium-1-carboxylate.

Molecular Properties

Compound Nameethyl 10-chloro-9-oxothioxanthen-10-ium-1-carboxylate
PubChem CID172862252
Molecular FormulaC16H12ClO3S+
Molecular Weight319.79 g/mol
Exact Mass319.02
IUPAC Nameethyl 10-chloro-9-oxothioxanthen-10-ium-1-carboxylate
SMILESCCOC(=O)c1cccc2c1c(=O)c1ccccc1[s+]2Cl
InChIInChI=1S/C16H12ClO3S/c1-2-20-16(19)11-7-5-9-13-14(11)15(18)10-6-3-4-8-12(10)21(13)17/h3-9H,2H2,1H3/q+1
InChIKeyZMXNYYFDXADELP-UHFFFAOYSA-N
XLogP4.28
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.79
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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barium(2+);2-ethoxycarbonylbenzoic acid;hydride
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ethene;2-ethoxycarbonylbenzoic acid
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(2-ethoxycarbonylphenyl)-diphenylsulfanium
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diethyl benzene-1,2-dicarboxylate;1-phosphanylethanone
CID 174959063
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CID 54479928

Frequently Asked Questions

What is the IUPAC name of ethyl 10-chloro-9-oxothioxanthen-10-ium-1-carboxylate?
The IUPAC name of ethyl 10-chloro-9-oxothioxanthen-10-ium-1-carboxylate (CID 172862252) is ethyl 10-chloro-9-oxothioxanthen-10-ium-1-carboxylate.
What is the SMILES notation for ethyl 10-chloro-9-oxothioxanthen-10-ium-1-carboxylate?
The canonical SMILES for ethyl 10-chloro-9-oxothioxanthen-10-ium-1-carboxylate is CCOC(=O)c1cccc2c1c(=O)c1ccccc1[s+]2Cl.
What is the InChIKey of ethyl 10-chloro-9-oxothioxanthen-10-ium-1-carboxylate?
The InChIKey is ZMXNYYFDXADELP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClO3S/c1-2-20-16(19)11-7-5-9-13-14(11)15(18)10-6-3-4-8-12(10)21(13)17/h3-9H,2H2,1H3/q+1.
What are the key properties of ethyl 10-chloro-9-oxothioxanthen-10-ium-1-carboxylate?
ethyl 10-chloro-9-oxothioxanthen-10-ium-1-carboxylate has a molecular weight of 319.79 g/mol, XLogP of 4.28, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 10-chloro-9-oxothioxanthen-10-ium-1-carboxylate is sourced from PubChem (CID 172862252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).