tert-butyl 2-[2,6-difluoro-4-(9-oxothioxanthen-10-ium-10-yl)phenoxy]acetate

C25H21F2O4S+ — CID 164709217

IUPACtert-butyl 2-[2,6-difluoro-4-(9-oxothioxanthen-10-ium-10-yl)phenoxy]acetate
SMILESCC(C)(C)OC(=O)COc1c(F)cc(-[s+]2c3ccccc3c(=O)c3ccccc32)cc1F
InChIInChI=1S/C25H21F2O4S/c1-25(2,3)31-22(28)14-30-24-18(26)12-15(13-19(24)27)32-20-10-6-4-8-16(20)23(29)17-9-5-7-11-21(17)32/h4-13H,14H2,1-3H3/q+1
InChIKeyKRFKAZTWNKNFMP-UHFFFAOYSA-N
MW455.50 g/mol
LogP6.09
Rot. Bonds4

About tert-butyl 2-[2,6-difluoro-4-(9-oxothioxanthen-10-ium-10-yl)phenoxy]acetate

tert-butyl 2-[2,6-difluoro-4-(9-oxothioxanthen-10-ium-10-yl)phenoxy]acetate (PubChem CID 164709217) has the molecular formula C25H21F2O4S+ and a molecular weight of 455.50 g/mol. Its IUPAC name is tert-butyl 2-[2,6-difluoro-4-(9-oxothioxanthen-10-ium-10-yl)phenoxy]acetate.

Molecular Properties

Compound Nametert-butyl 2-[2,6-difluoro-4-(9-oxothioxanthen-10-ium-10-yl)phenoxy]acetate
PubChem CID164709217
Molecular FormulaC25H21F2O4S+
Molecular Weight455.50 g/mol
Exact Mass455.11
IUPAC Nametert-butyl 2-[2,6-difluoro-4-(9-oxothioxanthen-10-ium-10-yl)phenoxy]acetate
SMILESCC(C)(C)OC(=O)COc1c(F)cc(-[s+]2c3ccccc3c(=O)c3ccccc32)cc1F
InChIInChI=1S/C25H21F2O4S/c1-25(2,3)31-22(28)14-30-24-18(26)12-15(13-19(24)27)32-20-10-6-4-8-16(20)23(29)17-9-5-7-11-21(17)32/h4-13H,14H2,1-3H3/q+1
InChIKeyKRFKAZTWNKNFMP-UHFFFAOYSA-N
XLogP6.09
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.50
LogP ≤ 56.09
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
2-(Benzyloxy)-9H-thioxanthen-9-one
CID 71356248
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
tert-butyl 2-[2-fluoro-4-[(E)-3-(4-methylsulfanylphenyl)-3-oxoprop-1-enyl]phenoxy]-2-methylpropanoate
CID 11774758
2-[4-[2-Ethoxycarbonyl-4-(trifluoromethyl)phenyl]sulfanylphenoxy]propanoic acid
CID 20382447
Ethyl 2-[4-[2-acetyl-4-(trifluoromethyl)phenyl]sulfanylphenoxy]propanoate
CID 20382464
2-(2,4-Difluorophenoxy)acetic Acid 2-methyl-1-(4-(methylsulfonyl)phenyl)propan-1-one-2yl Ester
CID 54177621
(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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[2,6-difluoro-4-(9-oxothioxanthen-10-ium-10-yl)phenoxy]acetate?
The IUPAC name of tert-butyl 2-[2,6-difluoro-4-(9-oxothioxanthen-10-ium-10-yl)phenoxy]acetate (CID 164709217) is tert-butyl 2-[2,6-difluoro-4-(9-oxothioxanthen-10-ium-10-yl)phenoxy]acetate.
What is the SMILES notation for tert-butyl 2-[2,6-difluoro-4-(9-oxothioxanthen-10-ium-10-yl)phenoxy]acetate?
The canonical SMILES for tert-butyl 2-[2,6-difluoro-4-(9-oxothioxanthen-10-ium-10-yl)phenoxy]acetate is CC(C)(C)OC(=O)COc1c(F)cc(-[s+]2c3ccccc3c(=O)c3ccccc32)cc1F.
What is the InChIKey of tert-butyl 2-[2,6-difluoro-4-(9-oxothioxanthen-10-ium-10-yl)phenoxy]acetate?
The InChIKey is KRFKAZTWNKNFMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F2O4S/c1-25(2,3)31-22(28)14-30-24-18(26)12-15(13-19(24)27)32-20-10-6-4-8-16(20)23(29)17-9-5-7-11-21(17)32/h4-13H,14H2,1-3H3/q+1.
What are the key properties of tert-butyl 2-[2,6-difluoro-4-(9-oxothioxanthen-10-ium-10-yl)phenoxy]acetate?
tert-butyl 2-[2,6-difluoro-4-(9-oxothioxanthen-10-ium-10-yl)phenoxy]acetate has a molecular weight of 455.50 g/mol, XLogP of 6.09, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[2,6-difluoro-4-(9-oxothioxanthen-10-ium-10-yl)phenoxy]acetate is sourced from PubChem (CID 164709217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).