3-[3-[2-fluoro-4-(4-fluorophenyl)sulfonylphenoxy]-5-(trifluoromethyl)phenyl]prop-1-en-2-ol

C22H15F5O4S — CID 148885646

IUPAC3-[3-[2-fluoro-4-(4-fluorophenyl)sulfonylphenoxy]-5-(trifluoromethyl)phenyl]prop-1-en-2-ol
SMILESC=C(O)Cc1cc(Oc2ccc(S(=O)(=O)c3ccc(F)cc3)cc2F)cc(C(F)(F)F)c1
InChIInChI=1S/C22H15F5O4S/c1-13(28)8-14-9-15(22(25,26)27)11-17(10-14)31-21-7-6-19(12-20(21)24)32(29,30)18-4-2-16(23)3-5-18/h2-7,9-12,28H,1,8H2
InChIKeyPDXSZAJTUXVPMM-UHFFFAOYSA-N
MW470.42 g/mol
LogP6.22
Rot. Bonds6

About 3-[3-[2-fluoro-4-(4-fluorophenyl)sulfonylphenoxy]-5-(trifluoromethyl)phenyl]prop-1-en-2-ol

3-[3-[2-fluoro-4-(4-fluorophenyl)sulfonylphenoxy]-5-(trifluoromethyl)phenyl]prop-1-en-2-ol (PubChem CID 148885646) has the molecular formula C22H15F5O4S and a molecular weight of 470.42 g/mol. Its IUPAC name is 3-[3-[2-fluoro-4-(4-fluorophenyl)sulfonylphenoxy]-5-(trifluoromethyl)phenyl]prop-1-en-2-ol.

Molecular Properties

Compound Name3-[3-[2-fluoro-4-(4-fluorophenyl)sulfonylphenoxy]-5-(trifluoromethyl)phenyl]prop-1-en-2-ol
PubChem CID148885646
Molecular FormulaC22H15F5O4S
Molecular Weight470.42 g/mol
Exact Mass470.06
IUPAC Name3-[3-[2-fluoro-4-(4-fluorophenyl)sulfonylphenoxy]-5-(trifluoromethyl)phenyl]prop-1-en-2-ol
SMILESC=C(O)Cc1cc(Oc2ccc(S(=O)(=O)c3ccc(F)cc3)cc2F)cc(C(F)(F)F)c1
InChIInChI=1S/C22H15F5O4S/c1-13(28)8-14-9-15(22(25,26)27)11-17(10-14)31-21-7-6-19(12-20(21)24)32(29,30)18-4-2-16(23)3-5-18/h2-7,9-12,28H,1,8H2
InChIKeyPDXSZAJTUXVPMM-UHFFFAOYSA-N
XLogP6.22
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.42
LogP ≤ 56.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

2-[3-[4-(benzenesulfonyl)-2-cyanophenoxy]-5-(trifluoromethyl)phenyl]-N-propan-2-ylsulfonylacetamide
CID 24769087
[3-[4-(benzenesulfonyl)-2-fluorophenoxy]-5-methylphenyl] acetate
CID 90723689
ethyl 2-[3-[2-(bromomethyl)-4-nitrophenoxy]-5-(trifluoromethyl)phenyl]acetate
CID 58372833
ethyl 2-[3-methoxy-5-(trifluoromethyl)phenyl]acetate
CID 134633121
5-[4-(4-fluorophenyl)sulfonylphenoxy]benzene-1,3-diol
CID 101498559
2-fluoro-1-(4-fluorophenoxy)-4-methoxybenzene
CID 174755555
1-(4-fluorophenyl)sulfonyl-4-phenoxybenzene
CID 853558
N'-amino-2-[3-[4-phenylsulfanyl-2-(trifluoromethyl)phenoxy]-5-(trifluoromethyl)phenyl]ethanimidamide
CID 143485435
1-fluoro-3-[3-fluoro-5-(trifluoromethyl)phenoxy]-2-nitrobenzene
CID 118470642
2-(4-fluorophenyl)sulfonyl-1,4-dimethoxybenzene
CID 132609514
2-[3-[2-[[ethyl-(4-methoxyphenyl)sulfonylamino]methyl]-4-(trifluoromethyl)phenoxy]phenyl]acetic acid
CID 44539342
3-fluoro-N-[(4-fluorophenyl)methyl]-4-methoxybenzenesulfonamide
CID 37478597

Frequently Asked Questions

What is the IUPAC name of 3-[3-[2-fluoro-4-(4-fluorophenyl)sulfonylphenoxy]-5-(trifluoromethyl)phenyl]prop-1-en-2-ol?
The IUPAC name of 3-[3-[2-fluoro-4-(4-fluorophenyl)sulfonylphenoxy]-5-(trifluoromethyl)phenyl]prop-1-en-2-ol (CID 148885646) is 3-[3-[2-fluoro-4-(4-fluorophenyl)sulfonylphenoxy]-5-(trifluoromethyl)phenyl]prop-1-en-2-ol.
What is the SMILES notation for 3-[3-[2-fluoro-4-(4-fluorophenyl)sulfonylphenoxy]-5-(trifluoromethyl)phenyl]prop-1-en-2-ol?
The canonical SMILES for 3-[3-[2-fluoro-4-(4-fluorophenyl)sulfonylphenoxy]-5-(trifluoromethyl)phenyl]prop-1-en-2-ol is C=C(O)Cc1cc(Oc2ccc(S(=O)(=O)c3ccc(F)cc3)cc2F)cc(C(F)(F)F)c1.
What is the InChIKey of 3-[3-[2-fluoro-4-(4-fluorophenyl)sulfonylphenoxy]-5-(trifluoromethyl)phenyl]prop-1-en-2-ol?
The InChIKey is PDXSZAJTUXVPMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15F5O4S/c1-13(28)8-14-9-15(22(25,26)27)11-17(10-14)31-21-7-6-19(12-20(21)24)32(29,30)18-4-2-16(23)3-5-18/h2-7,9-12,28H,1,8H2.
What are the key properties of 3-[3-[2-fluoro-4-(4-fluorophenyl)sulfonylphenoxy]-5-(trifluoromethyl)phenyl]prop-1-en-2-ol?
3-[3-[2-fluoro-4-(4-fluorophenyl)sulfonylphenoxy]-5-(trifluoromethyl)phenyl]prop-1-en-2-ol has a molecular weight of 470.42 g/mol, XLogP of 6.22, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[2-fluoro-4-(4-fluorophenyl)sulfonylphenoxy]-5-(trifluoromethyl)phenyl]prop-1-en-2-ol is sourced from PubChem (CID 148885646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).