(1-methylcyclopentyl) 2-[10-(4-fluorophenyl)-9-oxothioxanthen-10-ium-2-yl]oxyacetate

C27H24FO4S+ — CID 163696253

IUPAC(1-methylcyclopentyl) 2-[10-(4-fluorophenyl)-9-oxothioxanthen-10-ium-2-yl]oxyacetate
SMILESCC1(OC(=O)COc2ccc3c(c2)c(=O)c2ccccc2[s+]3-c2ccc(F)cc2)CCCC1
InChIInChI=1S/C27H24FO4S/c1-27(14-4-5-15-27)32-25(29)17-31-19-10-13-24-22(16-19)26(30)21-6-2-3-7-23(21)33(24)20-11-8-18(28)9-12-20/h2-3,6-13,16H,4-5,14-15,17H2,1H3/q+1
InChIKeyJXFOHCUFLOCVLG-UHFFFAOYSA-N
MW463.55 g/mol
LogP6.49
Rot. Bonds5

About (1-methylcyclopentyl) 2-[10-(4-fluorophenyl)-9-oxothioxanthen-10-ium-2-yl]oxyacetate

(1-methylcyclopentyl) 2-[10-(4-fluorophenyl)-9-oxothioxanthen-10-ium-2-yl]oxyacetate (PubChem CID 163696253) has the molecular formula C27H24FO4S+ and a molecular weight of 463.55 g/mol. Its IUPAC name is (1-methylcyclopentyl) 2-[10-(4-fluorophenyl)-9-oxothioxanthen-10-ium-2-yl]oxyacetate.

Molecular Properties

Compound Name(1-methylcyclopentyl) 2-[10-(4-fluorophenyl)-9-oxothioxanthen-10-ium-2-yl]oxyacetate
PubChem CID163696253
Molecular FormulaC27H24FO4S+
Molecular Weight463.55 g/mol
Exact Mass463.14
IUPAC Name(1-methylcyclopentyl) 2-[10-(4-fluorophenyl)-9-oxothioxanthen-10-ium-2-yl]oxyacetate
SMILESCC1(OC(=O)COc2ccc3c(c2)c(=O)c2ccccc2[s+]3-c2ccc(F)cc2)CCCC1
InChIInChI=1S/C27H24FO4S/c1-27(14-4-5-15-27)32-25(29)17-31-19-10-13-24-22(16-19)26(30)21-6-2-3-7-23(21)33(24)20-11-8-18(28)9-12-20/h2-3,6-13,16H,4-5,14-15,17H2,1H3/q+1
InChIKeyJXFOHCUFLOCVLG-UHFFFAOYSA-N
XLogP6.49
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.55
LogP ≤ 56.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

2-Methoxyethyl 2-(9,10,10-trioxothioxanthen-2-yl)oxyacetate
CID 10571555
2-(Carboxymethoxy)thioxanthone
CID 3019853
3-ethoxy-9-fluoro-6H-benzo[b][1]benzothiepin-5-one
CID 12946445
2-[(Oxiran-2-YL)methoxy]-9H-thioxanthen-9-one
CID 16756917
4-[2-(9-Oxothioxanthen-2-yl)oxyacetyl]oxybutyl 2-(9-oxothioxanthen-2-yl)oxyacetate
CID 59660048
2-Acetoxy-thioxanthone
CID 68559416
2-(Benzyloxy)-9H-thioxanthen-9-one
CID 71356248
2-Isopropoxythioxanthone
CID 85759175
Propan-2-yl 2-[4-[4-(4-methoxyphenyl)sulfanylbenzoyl]phenoxy]-2-methylpropanoate
CID 137364516
1-Fluoro-4-propoxythioxanthen-9-one
CID 19938641
Ethyl 2-[4-[2-acetyl-4-(trifluoromethyl)phenyl]sulfanylphenoxy]propanoate
CID 20382464
4-Benzyloxy-1-fluoro-thioxanthen-9-one
CID 22139411

Frequently Asked Questions

What is the IUPAC name of (1-methylcyclopentyl) 2-[10-(4-fluorophenyl)-9-oxothioxanthen-10-ium-2-yl]oxyacetate?
The IUPAC name of (1-methylcyclopentyl) 2-[10-(4-fluorophenyl)-9-oxothioxanthen-10-ium-2-yl]oxyacetate (CID 163696253) is (1-methylcyclopentyl) 2-[10-(4-fluorophenyl)-9-oxothioxanthen-10-ium-2-yl]oxyacetate.
What is the SMILES notation for (1-methylcyclopentyl) 2-[10-(4-fluorophenyl)-9-oxothioxanthen-10-ium-2-yl]oxyacetate?
The canonical SMILES for (1-methylcyclopentyl) 2-[10-(4-fluorophenyl)-9-oxothioxanthen-10-ium-2-yl]oxyacetate is CC1(OC(=O)COc2ccc3c(c2)c(=O)c2ccccc2[s+]3-c2ccc(F)cc2)CCCC1.
What is the InChIKey of (1-methylcyclopentyl) 2-[10-(4-fluorophenyl)-9-oxothioxanthen-10-ium-2-yl]oxyacetate?
The InChIKey is JXFOHCUFLOCVLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24FO4S/c1-27(14-4-5-15-27)32-25(29)17-31-19-10-13-24-22(16-19)26(30)21-6-2-3-7-23(21)33(24)20-11-8-18(28)9-12-20/h2-3,6-13,16H,4-5,14-15,17H2,1H3/q+1.
What are the key properties of (1-methylcyclopentyl) 2-[10-(4-fluorophenyl)-9-oxothioxanthen-10-ium-2-yl]oxyacetate?
(1-methylcyclopentyl) 2-[10-(4-fluorophenyl)-9-oxothioxanthen-10-ium-2-yl]oxyacetate has a molecular weight of 463.55 g/mol, XLogP of 6.49, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methylcyclopentyl) 2-[10-(4-fluorophenyl)-9-oxothioxanthen-10-ium-2-yl]oxyacetate is sourced from PubChem (CID 163696253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).