1-[3-(hydroxymethyl)-4-[2-(trifluoromethyl)phenyl]phenyl]-2-(4-methylsulfonylphenyl)ethanone

C23H19F3O4S — CID 158003933

IUPAC1-[3-(hydroxymethyl)-4-[2-(trifluoromethyl)phenyl]phenyl]-2-(4-methylsulfonylphenyl)ethanone
SMILESCS(=O)(=O)c1ccc(CC(=O)c2ccc(-c3ccccc3C(F)(F)F)c(CO)c2)cc1
InChIInChI=1S/C23H19F3O4S/c1-31(29,30)18-9-6-15(7-10-18)12-22(28)16-8-11-19(17(13-16)14-27)20-4-2-3-5-21(20)23(24,25)26/h2-11,13,27H,12,14H2,1H3
InChIKeyFEBFDDOIPTWZIH-UHFFFAOYSA-N
MW448.46 g/mol
LogP4.69
Rot. Bonds6

About 1-[3-(hydroxymethyl)-4-[2-(trifluoromethyl)phenyl]phenyl]-2-(4-methylsulfonylphenyl)ethanone

1-[3-(hydroxymethyl)-4-[2-(trifluoromethyl)phenyl]phenyl]-2-(4-methylsulfonylphenyl)ethanone (PubChem CID 158003933) has the molecular formula C23H19F3O4S and a molecular weight of 448.46 g/mol. Its IUPAC name is 1-[3-(hydroxymethyl)-4-[2-(trifluoromethyl)phenyl]phenyl]-2-(4-methylsulfonylphenyl)ethanone.

Molecular Properties

Compound Name1-[3-(hydroxymethyl)-4-[2-(trifluoromethyl)phenyl]phenyl]-2-(4-methylsulfonylphenyl)ethanone
PubChem CID158003933
Molecular FormulaC23H19F3O4S
Molecular Weight448.46 g/mol
Exact Mass448.10
IUPAC Name1-[3-(hydroxymethyl)-4-[2-(trifluoromethyl)phenyl]phenyl]-2-(4-methylsulfonylphenyl)ethanone
SMILESCS(=O)(=O)c1ccc(CC(=O)c2ccc(-c3ccccc3C(F)(F)F)c(CO)c2)cc1
InChIInChI=1S/C23H19F3O4S/c1-31(29,30)18-9-6-15(7-10-18)12-22(28)16-8-11-19(17(13-16)14-27)20-4-2-3-5-21(20)23(24,25)26/h2-11,13,27H,12,14H2,1H3
InChIKeyFEBFDDOIPTWZIH-UHFFFAOYSA-N
XLogP4.69
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.46
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(4-(Methylsulfonyl)phenyl)-7-(4-(trifluoromethyl)phenyl)-2-naphthoic acid
CID 54585843
4-[4-(Methylsulfinyl)phenyl]-7-[4-(trifluoromethyl)phenyl]-2-naphthoic acid
CID 42628972
4-{4-[(1R)-2,2-difluoro-1-hydroxyethyl]phenyl}-7-[4-(methylthio)phenyl]-2-naphthoic acid
CID 42630566
(9,10-Dioxoanthracen-2-yl)methyl 4-methylbenzenesulfonate
CID 44274410
(E)-2-[4-(2,4-difluorophenyl)phenyl]-3-(4-methylsulfonylphenyl)prop-2-enoic acid
CID 76323663
(5,8-Dioxonaphthalen-2-yl)methyl 4-methylbenzenesulfonate
CID 12777023
Methyl 3-(4-methylsulfonylphenyl)-4-phenylbenzoate
CID 44384322
3-(4-Methylsulfonylphenyl)-4-phenylbenzoic acid
CID 44384436
4-(3-Tosyl-2-(tosylmethyl)propanoyl)benzoic acid
CID 6420086
(E)-2-[3-(2,4-difluorophenyl)phenyl]-3-(4-methylsulfonylphenyl)prop-2-enoic acid
CID 76316303
3-Methylsulfonyl-6-trifluoromethylphenanthrene-9-carboxylic acid
CID 632715
2-(Benzenesulfonyl)-2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-1-phenylethanone
CID 11755779

Frequently Asked Questions

What is the IUPAC name of 1-[3-(hydroxymethyl)-4-[2-(trifluoromethyl)phenyl]phenyl]-2-(4-methylsulfonylphenyl)ethanone?
The IUPAC name of 1-[3-(hydroxymethyl)-4-[2-(trifluoromethyl)phenyl]phenyl]-2-(4-methylsulfonylphenyl)ethanone (CID 158003933) is 1-[3-(hydroxymethyl)-4-[2-(trifluoromethyl)phenyl]phenyl]-2-(4-methylsulfonylphenyl)ethanone.
What is the SMILES notation for 1-[3-(hydroxymethyl)-4-[2-(trifluoromethyl)phenyl]phenyl]-2-(4-methylsulfonylphenyl)ethanone?
The canonical SMILES for 1-[3-(hydroxymethyl)-4-[2-(trifluoromethyl)phenyl]phenyl]-2-(4-methylsulfonylphenyl)ethanone is CS(=O)(=O)c1ccc(CC(=O)c2ccc(-c3ccccc3C(F)(F)F)c(CO)c2)cc1.
What is the InChIKey of 1-[3-(hydroxymethyl)-4-[2-(trifluoromethyl)phenyl]phenyl]-2-(4-methylsulfonylphenyl)ethanone?
The InChIKey is FEBFDDOIPTWZIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F3O4S/c1-31(29,30)18-9-6-15(7-10-18)12-22(28)16-8-11-19(17(13-16)14-27)20-4-2-3-5-21(20)23(24,25)26/h2-11,13,27H,12,14H2,1H3.
What are the key properties of 1-[3-(hydroxymethyl)-4-[2-(trifluoromethyl)phenyl]phenyl]-2-(4-methylsulfonylphenyl)ethanone?
1-[3-(hydroxymethyl)-4-[2-(trifluoromethyl)phenyl]phenyl]-2-(4-methylsulfonylphenyl)ethanone has a molecular weight of 448.46 g/mol, XLogP of 4.69, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(hydroxymethyl)-4-[2-(trifluoromethyl)phenyl]phenyl]-2-(4-methylsulfonylphenyl)ethanone is sourced from PubChem (CID 158003933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).