benzenesulfonylmethyl 2-[4-[4-(trifluoromethyl)phenoxy]phenoxy]propanoate

C23H19F3O6S — CID 12852233

IUPACbenzenesulfonylmethyl 2-[4-[4-(trifluoromethyl)phenoxy]phenoxy]propanoate
SMILESCC(Oc1ccc(Oc2ccc(C(F)(F)F)cc2)cc1)C(=O)OCS(=O)(=O)c1ccccc1
InChIInChI=1S/C23H19F3O6S/c1-16(22(27)30-15-33(28,29)21-5-3-2-4-6-21)31-18-11-13-20(14-12-18)32-19-9-7-17(8-10-19)23(24,25)26/h2-14,16H,15H2,1H3
InChIKeyRQMXJARKCURACC-UHFFFAOYSA-N
MW480.46 g/mol
LogP5.24
Rot. Bonds8

About benzenesulfonylmethyl 2-[4-[4-(trifluoromethyl)phenoxy]phenoxy]propanoate

benzenesulfonylmethyl 2-[4-[4-(trifluoromethyl)phenoxy]phenoxy]propanoate (PubChem CID 12852233) has the molecular formula C23H19F3O6S and a molecular weight of 480.46 g/mol. Its IUPAC name is benzenesulfonylmethyl 2-[4-[4-(trifluoromethyl)phenoxy]phenoxy]propanoate.

Molecular Properties

Compound Namebenzenesulfonylmethyl 2-[4-[4-(trifluoromethyl)phenoxy]phenoxy]propanoate
PubChem CID12852233
Molecular FormulaC23H19F3O6S
Molecular Weight480.46 g/mol
Exact Mass480.09
IUPAC Namebenzenesulfonylmethyl 2-[4-[4-(trifluoromethyl)phenoxy]phenoxy]propanoate
SMILESCC(Oc1ccc(Oc2ccc(C(F)(F)F)cc2)cc1)C(=O)OCS(=O)(=O)c1ccccc1
InChIInChI=1S/C23H19F3O6S/c1-16(22(27)30-15-33(28,29)21-5-3-2-4-6-21)31-18-11-13-20(14-12-18)32-19-9-7-17(8-10-19)23(24,25)26/h2-14,16H,15H2,1H3
InChIKeyRQMXJARKCURACC-UHFFFAOYSA-N
XLogP5.24
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.46
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-(4-(2-(Benzyloxy)-3-(4-(trifluoromethyl)phenoxy)propylthio)-2-methylphenoxy)acetic acid
CID 11225910
2-(4-(2-(4-Methoxyphenoxy)-3-(4-(trifluoromethyl)phenoxy)propylthio)-2-methylphenoxy)acetic acid
CID 44425862
2-(4-Methoxyphenoxy)ethyl 3-(4-methylphenyl)sulfonylpropanoate
CID 9119533
Seladelpar sulfoxide
CID 44425872
tert-Butyl 2-[4-(diphenylsulphonium)phenoxy]acetate, nonaflate salt
CID 22057304
Boc-methoxyphenyldiphenylsulfonium triflate
CID 16213834
2-(4-Methanesulfonyl-phenyl)-6-methyl-3-(4-trifluoromethoxy-phenoxy)-pyran-4-one
CID 11396529
Methyl alpha-(p-fluorophenoxy)-alpha-[p-(p-methylsulfonylphenoxy)phenyl]acetate
CID 12531880
Pemaglitazar
CID 12044747
[4-(trifluoromethyl)phenyl] 2-[4-[(E)-3-(benzenesulfonyl)prop-2-enoxy]phenyl]acetate
CID 145969990
4-phenylsulfanyl-2-[4-(trifluoromethyl)phenoxy]butanoic Acid
CID 9820058
ethyl 2-[4-[(2R)-2-ethoxy-3-[4-(trifluoromethyl)phenoxy]propyl]sulfanyl-2-methylphenoxy]acetate
CID 59001970

Frequently Asked Questions

What is the IUPAC name of benzenesulfonylmethyl 2-[4-[4-(trifluoromethyl)phenoxy]phenoxy]propanoate?
The IUPAC name of benzenesulfonylmethyl 2-[4-[4-(trifluoromethyl)phenoxy]phenoxy]propanoate (CID 12852233) is benzenesulfonylmethyl 2-[4-[4-(trifluoromethyl)phenoxy]phenoxy]propanoate.
What is the SMILES notation for benzenesulfonylmethyl 2-[4-[4-(trifluoromethyl)phenoxy]phenoxy]propanoate?
The canonical SMILES for benzenesulfonylmethyl 2-[4-[4-(trifluoromethyl)phenoxy]phenoxy]propanoate is CC(Oc1ccc(Oc2ccc(C(F)(F)F)cc2)cc1)C(=O)OCS(=O)(=O)c1ccccc1.
What is the InChIKey of benzenesulfonylmethyl 2-[4-[4-(trifluoromethyl)phenoxy]phenoxy]propanoate?
The InChIKey is RQMXJARKCURACC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F3O6S/c1-16(22(27)30-15-33(28,29)21-5-3-2-4-6-21)31-18-11-13-20(14-12-18)32-19-9-7-17(8-10-19)23(24,25)26/h2-14,16H,15H2,1H3.
What are the key properties of benzenesulfonylmethyl 2-[4-[4-(trifluoromethyl)phenoxy]phenoxy]propanoate?
benzenesulfonylmethyl 2-[4-[4-(trifluoromethyl)phenoxy]phenoxy]propanoate has a molecular weight of 480.46 g/mol, XLogP of 5.24, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzenesulfonylmethyl 2-[4-[4-(trifluoromethyl)phenoxy]phenoxy]propanoate is sourced from PubChem (CID 12852233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).