3-[3-[3-[8-(trifluoromethyl)quinoxalin-2-yl]phenoxy]phenyl]sulfonylpropan-1-ol

C24H19F3N2O4S — CID 46202134

IUPAC3-[3-[3-[8-(trifluoromethyl)quinoxalin-2-yl]phenoxy]phenyl]sulfonylpropan-1-ol
SMILESO=S(=O)(CCCO)c1cccc(Oc2cccc(-c3cnc4cccc(C(F)(F)F)c4n3)c2)c1
InChIInChI=1S/C24H19F3N2O4S/c25-24(26,27)20-9-3-10-21-23(20)29-22(15-28-21)16-5-1-6-17(13-16)33-18-7-2-8-19(14-18)34(31,32)12-4-11-30/h1-3,5-10,13-15,30H,4,11-12H2
InChIKeyGVZFUVCWKOWEGX-UHFFFAOYSA-N
MW488.49 g/mol
LogP5.26
Rot. Bonds7

About 3-[3-[3-[8-(trifluoromethyl)quinoxalin-2-yl]phenoxy]phenyl]sulfonylpropan-1-ol

3-[3-[3-[8-(trifluoromethyl)quinoxalin-2-yl]phenoxy]phenyl]sulfonylpropan-1-ol (PubChem CID 46202134) has the molecular formula C24H19F3N2O4S and a molecular weight of 488.49 g/mol. Its IUPAC name is 3-[3-[3-[8-(trifluoromethyl)quinoxalin-2-yl]phenoxy]phenyl]sulfonylpropan-1-ol.

Molecular Properties

Compound Name3-[3-[3-[8-(trifluoromethyl)quinoxalin-2-yl]phenoxy]phenyl]sulfonylpropan-1-ol
PubChem CID46202134
Molecular FormulaC24H19F3N2O4S
Molecular Weight488.49 g/mol
Exact Mass488.10
IUPAC Name3-[3-[3-[8-(trifluoromethyl)quinoxalin-2-yl]phenoxy]phenyl]sulfonylpropan-1-ol
SMILESO=S(=O)(CCCO)c1cccc(Oc2cccc(-c3cnc4cccc(C(F)(F)F)c4n3)c2)c1
InChIInChI=1S/C24H19F3N2O4S/c25-24(26,27)20-9-3-10-21-23(20)29-22(15-28-21)16-5-1-6-17(13-16)33-18-7-2-8-19(14-18)34(31,32)12-4-11-30/h1-3,5-10,13-15,30H,4,11-12H2
InChIKeyGVZFUVCWKOWEGX-UHFFFAOYSA-N
XLogP5.26
TPSA89.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.49
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

CID 25100472
CID 25100472
CID 25100150
CID 25100150
CID 46933994
CID 46933994
CID 25099838
CID 25099838
CID 25099839
CID 25099839
CID 25099990
CID 25099990
CID 25099991
CID 25099991
CID 25100148
CID 25100148
CID 25100922
CID 25100922
CID 25102117
CID 25102117
CID 25102118
CID 25102118
CID 25102119
CID 25102119

Frequently Asked Questions

What is the IUPAC name of 3-[3-[3-[8-(trifluoromethyl)quinoxalin-2-yl]phenoxy]phenyl]sulfonylpropan-1-ol?
The IUPAC name of 3-[3-[3-[8-(trifluoromethyl)quinoxalin-2-yl]phenoxy]phenyl]sulfonylpropan-1-ol (CID 46202134) is 3-[3-[3-[8-(trifluoromethyl)quinoxalin-2-yl]phenoxy]phenyl]sulfonylpropan-1-ol.
What is the SMILES notation for 3-[3-[3-[8-(trifluoromethyl)quinoxalin-2-yl]phenoxy]phenyl]sulfonylpropan-1-ol?
The canonical SMILES for 3-[3-[3-[8-(trifluoromethyl)quinoxalin-2-yl]phenoxy]phenyl]sulfonylpropan-1-ol is O=S(=O)(CCCO)c1cccc(Oc2cccc(-c3cnc4cccc(C(F)(F)F)c4n3)c2)c1.
What is the InChIKey of 3-[3-[3-[8-(trifluoromethyl)quinoxalin-2-yl]phenoxy]phenyl]sulfonylpropan-1-ol?
The InChIKey is GVZFUVCWKOWEGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19F3N2O4S/c25-24(26,27)20-9-3-10-21-23(20)29-22(15-28-21)16-5-1-6-17(13-16)33-18-7-2-8-19(14-18)34(31,32)12-4-11-30/h1-3,5-10,13-15,30H,4,11-12H2.
What are the key properties of 3-[3-[3-[8-(trifluoromethyl)quinoxalin-2-yl]phenoxy]phenyl]sulfonylpropan-1-ol?
3-[3-[3-[8-(trifluoromethyl)quinoxalin-2-yl]phenoxy]phenyl]sulfonylpropan-1-ol has a molecular weight of 488.49 g/mol, XLogP of 5.26, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[3-[8-(trifluoromethyl)quinoxalin-2-yl]phenoxy]phenyl]sulfonylpropan-1-ol is sourced from PubChem (CID 46202134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).