cyclopentyl 9,10,10-trioxothioxanthene-3-carboxylate

C19H16O5S — CID 17469972

IUPACcyclopentyl 9,10,10-trioxothioxanthene-3-carboxylate
SMILESO=C(OC1CCCC1)c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O
InChIInChI=1S/C19H16O5S/c20-18-14-7-3-4-8-16(14)25(22,23)17-11-12(9-10-15(17)18)19(21)24-13-5-1-2-6-13/h3-4,7-11,13H,1-2,5-6H2
InChIKeySFQFATHSCZRWDH-UHFFFAOYSA-N
MW356.40 g/mol
LogP3.16
Rot. Bonds2

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

cyclopentyl 9,10,10-trioxothioxanthene-3-carboxylate (PubChem CID 17469972) has the molecular formula C19H16O5S and a molecular weight of 356.40 g/mol. Its IUPAC name is cyclopentyl 9,10,10-trioxothioxanthene-3-carboxylate.

Molecular Properties

Compound Namecyclopentyl 9,10,10-trioxothioxanthene-3-carboxylate
PubChem CID17469972
Molecular FormulaC19H16O5S
Molecular Weight356.40 g/mol
Exact Mass356.07
IUPAC Namecyclopentyl 9,10,10-trioxothioxanthene-3-carboxylate
SMILESO=C(OC1CCCC1)c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O
InChIInChI=1S/C19H16O5S/c20-18-14-7-3-4-8-16(14)25(22,23)17-11-12(9-10-15(17)18)19(21)24-13-5-1-2-6-13/h3-4,7-11,13H,1-2,5-6H2
InChIKeySFQFATHSCZRWDH-UHFFFAOYSA-N
XLogP3.16
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.40
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-cyclopentyl-9,10,10-trioxothioxanthene-3-carboxamide
CID 7962238
N-cycloheptyl-9,10,10-trioxothioxanthene-3-carboxamide
CID 2409921
[2-(4-cyclohexylphenyl)-2-oxoethyl] 9,10,10-trioxothioxanthene-3-carboxylate
CID 3985070
3-[(2R,6S)-2,6-dimethylpiperidine-1-carbonyl]-10,10-dioxothioxanthen-9-one
CID 7689733
[2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 9,10,10-trioxothioxanthene-3-carboxylate
CID 2361420
(2-methoxy-2-oxoethyl) 9,10,10-trioxothioxanthene-3-carboxylate
CID 16568626
3-(3-methylpiperidine-1-carbonyl)-10,10-dioxothioxanthen-9-one
CID 51149503
1-(9,10,10-trioxothioxanthene-3-carbonyl)piperidine-4-carboxylic acid
CID 119166682
(4-methoxycarbonylphenyl)methyl 9,10,10-trioxothioxanthene-3-carboxylate
CID 2443251
10,10-dioxo-3-[4-(piperidine-1-carbonyl)piperidine-1-carbonyl]thioxanthen-9-one
CID 24747337
(3,4-dimethylphenyl) 9,10,10-trioxothioxanthene-3-carboxylate
CID 9097303
9,10,10-trioxo-N-piperidin-3-ylthioxanthene-3-carboxamide;hydrochloride
CID 119425718

Frequently Asked Questions

What is the IUPAC name of cyclopentyl 9,10,10-trioxothioxanthene-3-carboxylate?
The IUPAC name of cyclopentyl 9,10,10-trioxothioxanthene-3-carboxylate (CID 17469972) is cyclopentyl 9,10,10-trioxothioxanthene-3-carboxylate.
What is the SMILES notation for cyclopentyl 9,10,10-trioxothioxanthene-3-carboxylate?
The canonical SMILES for cyclopentyl 9,10,10-trioxothioxanthene-3-carboxylate is O=C(OC1CCCC1)c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O.
What is the InChIKey of cyclopentyl 9,10,10-trioxothioxanthene-3-carboxylate?
The InChIKey is SFQFATHSCZRWDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16O5S/c20-18-14-7-3-4-8-16(14)25(22,23)17-11-12(9-10-15(17)18)19(21)24-13-5-1-2-6-13/h3-4,7-11,13H,1-2,5-6H2.
What are the key properties of cyclopentyl 9,10,10-trioxothioxanthene-3-carboxylate?
cyclopentyl 9,10,10-trioxothioxanthene-3-carboxylate has a molecular weight of 356.40 g/mol, XLogP of 3.16, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopentyl 9,10,10-trioxothioxanthene-3-carboxylate is sourced from PubChem (CID 17469972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).