2-(4-fluorophenyl)propan-2-yl 2-[4-(9-oxothioxanthen-10-ium-10-yl)phenoxy]acetate

C30H24FO4S+ — CID 169017199

IUPAC2-(4-fluorophenyl)propan-2-yl 2-[4-(9-oxothioxanthen-10-ium-10-yl)phenoxy]acetate
SMILESCC(C)(OC(=O)COc1ccc(-[s+]2c3ccccc3c(=O)c3ccccc32)cc1)c1ccc(F)cc1
InChIInChI=1S/C30H24FO4S/c1-30(2,20-11-13-21(31)14-12-20)35-28(32)19-34-22-15-17-23(18-16-22)36-26-9-5-3-7-24(26)29(33)25-8-4-6-10-27(25)36/h3-18H,19H2,1-2H3/q+1
InChIKeyKKHOFGOQKMOYLA-UHFFFAOYSA-N
MW499.58 g/mol
LogP7.09
Rot. Bonds6

About 2-(4-fluorophenyl)propan-2-yl 2-[4-(9-oxothioxanthen-10-ium-10-yl)phenoxy]acetate

2-(4-fluorophenyl)propan-2-yl 2-[4-(9-oxothioxanthen-10-ium-10-yl)phenoxy]acetate (PubChem CID 169017199) has the molecular formula C30H24FO4S+ and a molecular weight of 499.58 g/mol. Its IUPAC name is 2-(4-fluorophenyl)propan-2-yl 2-[4-(9-oxothioxanthen-10-ium-10-yl)phenoxy]acetate.

Molecular Properties

Compound Name2-(4-fluorophenyl)propan-2-yl 2-[4-(9-oxothioxanthen-10-ium-10-yl)phenoxy]acetate
PubChem CID169017199
Molecular FormulaC30H24FO4S+
Molecular Weight499.58 g/mol
Exact Mass499.14
IUPAC Name2-(4-fluorophenyl)propan-2-yl 2-[4-(9-oxothioxanthen-10-ium-10-yl)phenoxy]acetate
SMILESCC(C)(OC(=O)COc1ccc(-[s+]2c3ccccc3c(=O)c3ccccc32)cc1)c1ccc(F)cc1
InChIInChI=1S/C30H24FO4S/c1-30(2,20-11-13-21(31)14-12-20)35-28(32)19-34-22-15-17-23(18-16-22)36-26-9-5-3-7-24(26)29(33)25-8-4-6-10-27(25)36/h3-18H,19H2,1-2H3/q+1
InChIKeyKKHOFGOQKMOYLA-UHFFFAOYSA-N
XLogP7.09
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.58
LogP ≤ 57.09
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
4-[2-(9-Oxothioxanthen-2-yl)oxyacetyl]oxybutyl 2-(9-oxothioxanthen-2-yl)oxyacetate
CID 59660048
Propan-2-yl 2-methyl-2-[4-[4-(4-methylphenyl)sulfanylbenzoyl]phenoxy]propanoate
CID 137364514
Propan-2-yl 2-[4-[4-(4-methoxyphenyl)sulfanylbenzoyl]phenoxy]-2-methylpropanoate
CID 137364516
Ethyl 2-[4-[2-acetyl-4-(trifluoromethyl)phenyl]sulfanylphenoxy]propanoate
CID 20382464
2,2,3,3,4,4,4-Heptafluorobutanoate;(9-oxoxanthen-2-yl)-diphenylsulfanium
CID 23034940
(1-fluoro-9-oxo-9H-thioxanthen-4-yloxy)-acetic acid
CID 67286258
acrylic acid 2-acryloyloxy-3-(1-fluoro-9-oxo-9H-thioxanthen-4-yloxy)-propyl ester
CID 67472849
1-Fluoro-4-[2-[2-[2-[2-(1-fluoro-9-oxothioxanthen-4-yl)oxyethoxy]ethoxy]ethoxy]ethoxy]thioxanthen-9-one
CID 68021695
4-[4-[2-(1-Fluoro-9-oxothioxanthen-4-yl)oxyacetyl]oxybutoxy]butyl 2-(1-fluoro-9-oxothioxanthen-4-yl)oxyacetate
CID 89679423
2-[2-[2-[2-(1-Fluoro-9-oxothioxanthen-4-yl)oxyacetyl]oxyethoxy]ethoxy]ethyl 2-(1-fluoro-9-oxothioxanthen-4-yl)oxyacetate
CID 89679425

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)propan-2-yl 2-[4-(9-oxothioxanthen-10-ium-10-yl)phenoxy]acetate?
The IUPAC name of 2-(4-fluorophenyl)propan-2-yl 2-[4-(9-oxothioxanthen-10-ium-10-yl)phenoxy]acetate (CID 169017199) is 2-(4-fluorophenyl)propan-2-yl 2-[4-(9-oxothioxanthen-10-ium-10-yl)phenoxy]acetate.
What is the SMILES notation for 2-(4-fluorophenyl)propan-2-yl 2-[4-(9-oxothioxanthen-10-ium-10-yl)phenoxy]acetate?
The canonical SMILES for 2-(4-fluorophenyl)propan-2-yl 2-[4-(9-oxothioxanthen-10-ium-10-yl)phenoxy]acetate is CC(C)(OC(=O)COc1ccc(-[s+]2c3ccccc3c(=O)c3ccccc32)cc1)c1ccc(F)cc1.
What is the InChIKey of 2-(4-fluorophenyl)propan-2-yl 2-[4-(9-oxothioxanthen-10-ium-10-yl)phenoxy]acetate?
The InChIKey is KKHOFGOQKMOYLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24FO4S/c1-30(2,20-11-13-21(31)14-12-20)35-28(32)19-34-22-15-17-23(18-16-22)36-26-9-5-3-7-24(26)29(33)25-8-4-6-10-27(25)36/h3-18H,19H2,1-2H3/q+1.
What are the key properties of 2-(4-fluorophenyl)propan-2-yl 2-[4-(9-oxothioxanthen-10-ium-10-yl)phenoxy]acetate?
2-(4-fluorophenyl)propan-2-yl 2-[4-(9-oxothioxanthen-10-ium-10-yl)phenoxy]acetate has a molecular weight of 499.58 g/mol, XLogP of 7.09, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)propan-2-yl 2-[4-(9-oxothioxanthen-10-ium-10-yl)phenoxy]acetate is sourced from PubChem (CID 169017199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).