[2-(1-ethylcyclopentyl)oxy-2-oxoethyl] 4-methoxy-3-[9-oxo-2-(trifluoromethyl)-4,4a-dihydro-1H-thioxanthen-10-ium-1-ylium-10-yl]benzoate

C31H29F3O6S+2 — CID 162542007

IUPAC[2-(1-ethylcyclopentyl)oxy-2-oxoethyl] 4-methoxy-3-[9-oxo-2-(trifluoromethyl)-4,4a-dihydro-1H-thioxanthen-10-ium-1-ylium-10-yl]benzoate
SMILESCCC1(OC(=O)COC(=O)c2ccc(OC)c([S+]3c4ccccc4C(=O)C4=[C+]C(C(F)(F)F)=CCC43)c2)CCCC1
InChIInChI=1S/C31H29F3O6S/c1-3-30(14-6-7-15-30)40-27(35)18-39-29(37)19-10-12-23(38-2)26(16-19)41-24-9-5-4-8-21(24)28(36)22-17-20(31(32,33)34)11-13-25(22)41/h4-5,8-12,16,25H,3,6-7,13-15,18H2,1-2H3/q+2
InChIKeySXAOPTATZJCEIJ-UHFFFAOYSA-N
MW586.63 g/mol
LogP6.34
Rot. Bonds7

About [2-(1-ethylcyclopentyl)oxy-2-oxoethyl] 4-methoxy-3-[9-oxo-2-(trifluoromethyl)-4,4a-dihydro-1H-thioxanthen-10-ium-1-ylium-10-yl]benzoate

[2-(1-ethylcyclopentyl)oxy-2-oxoethyl] 4-methoxy-3-[9-oxo-2-(trifluoromethyl)-4,4a-dihydro-1H-thioxanthen-10-ium-1-ylium-10-yl]benzoate (PubChem CID 162542007) has the molecular formula C31H29F3O6S+2 and a molecular weight of 586.63 g/mol. Its IUPAC name is [2-(1-ethylcyclopentyl)oxy-2-oxoethyl] 4-methoxy-3-[9-oxo-2-(trifluoromethyl)-4,4a-dihydro-1H-thioxanthen-10-ium-1-ylium-10-yl]benzoate.

Molecular Properties

Compound Name[2-(1-ethylcyclopentyl)oxy-2-oxoethyl] 4-methoxy-3-[9-oxo-2-(trifluoromethyl)-4,4a-dihydro-1H-thioxanthen-10-ium-1-ylium-10-yl]benzoate
PubChem CID162542007
Molecular FormulaC31H29F3O6S+2
Molecular Weight586.63 g/mol
Exact Mass586.16
IUPAC Name[2-(1-ethylcyclopentyl)oxy-2-oxoethyl] 4-methoxy-3-[9-oxo-2-(trifluoromethyl)-4,4a-dihydro-1H-thioxanthen-10-ium-1-ylium-10-yl]benzoate
SMILESCCC1(OC(=O)COC(=O)c2ccc(OC)c([S+]3c4ccccc4C(=O)C4=[C+]C(C(F)(F)F)=CCC43)c2)CCCC1
InChIInChI=1S/C31H29F3O6S/c1-3-30(14-6-7-15-30)40-27(35)18-39-29(37)19-10-12-23(38-2)26(16-19)41-24-9-5-4-8-21(24)28(36)22-17-20(31(32,33)34)11-13-25(22)41/h4-5,8-12,16,25H,3,6-7,13-15,18H2,1-2H3/q+2
InChIKeySXAOPTATZJCEIJ-UHFFFAOYSA-N
XLogP6.34
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.63
LogP ≤ 56.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-(1-ethylcyclopentyl)oxy-2-oxoethyl] 4-methoxy-3-[9-oxo-2-(trifluoromethyl)-4,4a-dihydro-1H-thioxanthen-10-ium-1-ylium-10-yl]benzoate?
The IUPAC name of [2-(1-ethylcyclopentyl)oxy-2-oxoethyl] 4-methoxy-3-[9-oxo-2-(trifluoromethyl)-4,4a-dihydro-1H-thioxanthen-10-ium-1-ylium-10-yl]benzoate (CID 162542007) is [2-(1-ethylcyclopentyl)oxy-2-oxoethyl] 4-methoxy-3-[9-oxo-2-(trifluoromethyl)-4,4a-dihydro-1H-thioxanthen-10-ium-1-ylium-10-yl]benzoate.
What is the SMILES notation for [2-(1-ethylcyclopentyl)oxy-2-oxoethyl] 4-methoxy-3-[9-oxo-2-(trifluoromethyl)-4,4a-dihydro-1H-thioxanthen-10-ium-1-ylium-10-yl]benzoate?
The canonical SMILES for [2-(1-ethylcyclopentyl)oxy-2-oxoethyl] 4-methoxy-3-[9-oxo-2-(trifluoromethyl)-4,4a-dihydro-1H-thioxanthen-10-ium-1-ylium-10-yl]benzoate is CCC1(OC(=O)COC(=O)c2ccc(OC)c([S+]3c4ccccc4C(=O)C4=[C+]C(C(F)(F)F)=CCC43)c2)CCCC1.
What is the InChIKey of [2-(1-ethylcyclopentyl)oxy-2-oxoethyl] 4-methoxy-3-[9-oxo-2-(trifluoromethyl)-4,4a-dihydro-1H-thioxanthen-10-ium-1-ylium-10-yl]benzoate?
The InChIKey is SXAOPTATZJCEIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29F3O6S/c1-3-30(14-6-7-15-30)40-27(35)18-39-29(37)19-10-12-23(38-2)26(16-19)41-24-9-5-4-8-21(24)28(36)22-17-20(31(32,33)34)11-13-25(22)41/h4-5,8-12,16,25H,3,6-7,13-15,18H2,1-2H3/q+2.
What are the key properties of [2-(1-ethylcyclopentyl)oxy-2-oxoethyl] 4-methoxy-3-[9-oxo-2-(trifluoromethyl)-4,4a-dihydro-1H-thioxanthen-10-ium-1-ylium-10-yl]benzoate?
[2-(1-ethylcyclopentyl)oxy-2-oxoethyl] 4-methoxy-3-[9-oxo-2-(trifluoromethyl)-4,4a-dihydro-1H-thioxanthen-10-ium-1-ylium-10-yl]benzoate has a molecular weight of 586.63 g/mol, XLogP of 6.34, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1-ethylcyclopentyl)oxy-2-oxoethyl] 4-methoxy-3-[9-oxo-2-(trifluoromethyl)-4,4a-dihydro-1H-thioxanthen-10-ium-1-ylium-10-yl]benzoate is sourced from PubChem (CID 162542007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).