1,1,1-trifluoro-2-[4-[2-(4-fluorophenyl)phenyl]sulfonylphenyl]propan-2-ol

C21H16F4O3S — CID 52946155

IUPAC1,1,1-trifluoro-2-[4-[2-(4-fluorophenyl)phenyl]sulfonylphenyl]propan-2-ol
SMILESCC(O)(c1ccc(S(=O)(=O)c2ccccc2-c2ccc(F)cc2)cc1)C(F)(F)F
InChIInChI=1S/C21H16F4O3S/c1-20(26,21(23,24)25)15-8-12-17(13-9-15)29(27,28)19-5-3-2-4-18(19)14-6-10-16(22)11-7-14/h2-13,26H,1H3
InChIKeyDOPRCGPCIUXMCJ-UHFFFAOYSA-N
MW424.42 g/mol
LogP5.10
Rot. Bonds4

About 1,1,1-trifluoro-2-[4-[2-(4-fluorophenyl)phenyl]sulfonylphenyl]propan-2-ol

1,1,1-trifluoro-2-[4-[2-(4-fluorophenyl)phenyl]sulfonylphenyl]propan-2-ol (PubChem CID 52946155) has the molecular formula C21H16F4O3S and a molecular weight of 424.42 g/mol. Its IUPAC name is 1,1,1-trifluoro-2-[4-[2-(4-fluorophenyl)phenyl]sulfonylphenyl]propan-2-ol.

Molecular Properties

Compound Name1,1,1-trifluoro-2-[4-[2-(4-fluorophenyl)phenyl]sulfonylphenyl]propan-2-ol
PubChem CID52946155
Molecular FormulaC21H16F4O3S
Molecular Weight424.42 g/mol
Exact Mass424.08
IUPAC Name1,1,1-trifluoro-2-[4-[2-(4-fluorophenyl)phenyl]sulfonylphenyl]propan-2-ol
SMILESCC(O)(c1ccc(S(=O)(=O)c2ccccc2-c2ccc(F)cc2)cc1)C(F)(F)F
InChIInChI=1S/C21H16F4O3S/c1-20(26,21(23,24)25)15-8-12-17(13-9-15)29(27,28)19-5-3-2-4-18(19)14-6-10-16(22)11-7-14/h2-13,26H,1H3
InChIKeyDOPRCGPCIUXMCJ-UHFFFAOYSA-N
XLogP5.10
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.42
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1,1,1-trifluoro-2-[4-[2-(4-fluorophenyl)phenyl]sulfonylphenyl]propan-2-ol with MolForge

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Related Compounds

1,1,1,3,3,3-Hexafluoro-2-(4-{1-[(4-fluorophenyl)sulfonyl]cyclopentyl}phenyl)propan-2-ol
CID 118212096
(S,E)-1-(2-(4-(4-fluorostyryl)phenylsulfonyl)phenyl)ethanol
CID 11545423
(E)-1-(2-(4-(4-fluorostyryl)phenylsulfonyl)phenyl)ethanol
CID 21099378
4-[3-cyclopropyl-4-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]sulfonylphenyl]benzonitrile
CID 52946391
Rac-1,1,1-trifluoro-2-(4-(o-tolylsulfonyl)phenyl)propan-2-ol
CID 11515715
(E)-(2-(4-(4-fluorostyryl)phenylsulfonyl)phenyl)methanol
CID 11559695
2-[4-(2-Ethylbenzenesulfonyl)phenyl]-1,1,1-trifluoropropan-2-ol
CID 52941221
Rac-2-(4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenylsulfonyl)benzonitrile
CID 52941278
Rac-2-(4-(2-cyclopropylphenylsulfonyl)phenyl)-1,1,1-trifluoropropan-2-ol
CID 52943645
Rac-1,1,1-trifluoro-2-(4-(phenylsulfonyl)phenyl)propan-2-ol
CID 52944762
Rac-2-(4-(2-tert-butylphenylsulfonyl)phenyl)-1,1,1-trifluoropropan-2-ol
CID 52946104
Rac-1,1,1-trifluoro-2-(4-(2-(trifluoromethyl)phenylsulfonyl)phenyl)propan-2-ol
CID 52949732

Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-2-[4-[2-(4-fluorophenyl)phenyl]sulfonylphenyl]propan-2-ol?
The IUPAC name of 1,1,1-trifluoro-2-[4-[2-(4-fluorophenyl)phenyl]sulfonylphenyl]propan-2-ol (CID 52946155) is 1,1,1-trifluoro-2-[4-[2-(4-fluorophenyl)phenyl]sulfonylphenyl]propan-2-ol.
What is the SMILES notation for 1,1,1-trifluoro-2-[4-[2-(4-fluorophenyl)phenyl]sulfonylphenyl]propan-2-ol?
The canonical SMILES for 1,1,1-trifluoro-2-[4-[2-(4-fluorophenyl)phenyl]sulfonylphenyl]propan-2-ol is CC(O)(c1ccc(S(=O)(=O)c2ccccc2-c2ccc(F)cc2)cc1)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluoro-2-[4-[2-(4-fluorophenyl)phenyl]sulfonylphenyl]propan-2-ol?
The InChIKey is DOPRCGPCIUXMCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F4O3S/c1-20(26,21(23,24)25)15-8-12-17(13-9-15)29(27,28)19-5-3-2-4-18(19)14-6-10-16(22)11-7-14/h2-13,26H,1H3.
What are the key properties of 1,1,1-trifluoro-2-[4-[2-(4-fluorophenyl)phenyl]sulfonylphenyl]propan-2-ol?
1,1,1-trifluoro-2-[4-[2-(4-fluorophenyl)phenyl]sulfonylphenyl]propan-2-ol has a molecular weight of 424.42 g/mol, XLogP of 5.10, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-2-[4-[2-(4-fluorophenyl)phenyl]sulfonylphenyl]propan-2-ol is sourced from PubChem (CID 52946155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).