[2-(2-fluoro-4-methylsulfanylphenyl)-2-hydroxyethyl] 2-(4-fluorophenyl)acetate

C17H16F2O3S — CID 141047093

IUPAC[2-(2-fluoro-4-methylsulfanylphenyl)-2-hydroxyethyl] 2-(4-fluorophenyl)acetate
SMILESCSc1ccc(C(O)COC(=O)Cc2ccc(F)cc2)c(F)c1
InChIInChI=1S/C17H16F2O3S/c1-23-13-6-7-14(15(19)9-13)16(20)10-22-17(21)8-11-2-4-12(18)5-3-11/h2-7,9,16,20H,8,10H2,1H3
InChIKeyOIUFSYSWCUAXSB-UHFFFAOYSA-N
MW338.38 g/mol
LogP3.51
Rot. Bonds6

About [2-(2-fluoro-4-methylsulfanylphenyl)-2-hydroxyethyl] 2-(4-fluorophenyl)acetate

[2-(2-fluoro-4-methylsulfanylphenyl)-2-hydroxyethyl] 2-(4-fluorophenyl)acetate (PubChem CID 141047093) has the molecular formula C17H16F2O3S and a molecular weight of 338.38 g/mol. Its IUPAC name is [2-(2-fluoro-4-methylsulfanylphenyl)-2-hydroxyethyl] 2-(4-fluorophenyl)acetate.

Molecular Properties

Compound Name[2-(2-fluoro-4-methylsulfanylphenyl)-2-hydroxyethyl] 2-(4-fluorophenyl)acetate
PubChem CID141047093
Molecular FormulaC17H16F2O3S
Molecular Weight338.38 g/mol
Exact Mass338.08
IUPAC Name[2-(2-fluoro-4-methylsulfanylphenyl)-2-hydroxyethyl] 2-(4-fluorophenyl)acetate
SMILESCSc1ccc(C(O)COC(=O)Cc2ccc(F)cc2)c(F)c1
InChIInChI=1S/C17H16F2O3S/c1-23-13-6-7-14(15(19)9-13)16(20)10-22-17(21)8-11-2-4-12(18)5-3-11/h2-7,9,16,20H,8,10H2,1H3
InChIKeyOIUFSYSWCUAXSB-UHFFFAOYSA-N
XLogP3.51
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.38
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2Z)-4-(Acetyloxy)-2-(3,4-difluorophenyl)-3-[4-(methanesulfonyl)phenyl]but-2-enoic acid
CID 22101944
(Z)-2-(3,4-difluorophenyl)-4-hydroxy-3-(4-methylsulfonylphenyl)but-2-enoic acid
CID 44399034
4-(Methylthio)benzoic acid, 2,6-difluoro-alpha-methylbenzyl ester
CID 91724923
2-Methoxy-2-{4-[(trifluoromethyl)sulfanyl]phenyl}acetic acid
CID 83224414
(3R,4R,5S)-3-(4-fluorophenyl)sulfanyl-4-hydroxy-5-phenyloxolan-2-one
CID 46930651
Ethyl 3,3-difluoro-2-hydroxy-2-phenyl-3-phenylsulfanylpropanoate
CID 102575334
Methyl 2-(6-hydroxy-5,6-dihydrobenzo[b][1]benzothiepin-3-yl)acetate
CID 57240109
3-(4-Fluorophenyl)-4-(2-fluoro-4-methylsulfanylphenyl)-2,5-dihydro-2-furanone
CID 9858171
2-[4-(2-Ethoxy-1-hydroxy-2-oxoethyl)-3-fluorophenyl]sulfanylacetic acid
CID 11098182
5-Ethyl-3-[(4-fluorophenyl)-hydroxy-(4-methylsulfanylphenyl)methyl]oxolan-2-one
CID 15384002
ethyl(2RS,3RS)-3-(4-fluorophenyl)-3-hydroxy-2-{3-[(trifluoromethyl)thio]benzyl}propanoate
CID 22262080
2-(2,4-Difluorophenyl)-3-(4-methylthiophenyl)propenoic Acid
CID 53682281

Frequently Asked Questions

What is the IUPAC name of [2-(2-fluoro-4-methylsulfanylphenyl)-2-hydroxyethyl] 2-(4-fluorophenyl)acetate?
The IUPAC name of [2-(2-fluoro-4-methylsulfanylphenyl)-2-hydroxyethyl] 2-(4-fluorophenyl)acetate (CID 141047093) is [2-(2-fluoro-4-methylsulfanylphenyl)-2-hydroxyethyl] 2-(4-fluorophenyl)acetate.
What is the SMILES notation for [2-(2-fluoro-4-methylsulfanylphenyl)-2-hydroxyethyl] 2-(4-fluorophenyl)acetate?
The canonical SMILES for [2-(2-fluoro-4-methylsulfanylphenyl)-2-hydroxyethyl] 2-(4-fluorophenyl)acetate is CSc1ccc(C(O)COC(=O)Cc2ccc(F)cc2)c(F)c1.
What is the InChIKey of [2-(2-fluoro-4-methylsulfanylphenyl)-2-hydroxyethyl] 2-(4-fluorophenyl)acetate?
The InChIKey is OIUFSYSWCUAXSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F2O3S/c1-23-13-6-7-14(15(19)9-13)16(20)10-22-17(21)8-11-2-4-12(18)5-3-11/h2-7,9,16,20H,8,10H2,1H3.
What are the key properties of [2-(2-fluoro-4-methylsulfanylphenyl)-2-hydroxyethyl] 2-(4-fluorophenyl)acetate?
[2-(2-fluoro-4-methylsulfanylphenyl)-2-hydroxyethyl] 2-(4-fluorophenyl)acetate has a molecular weight of 338.38 g/mol, XLogP of 3.51, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-fluoro-4-methylsulfanylphenyl)-2-hydroxyethyl] 2-(4-fluorophenyl)acetate is sourced from PubChem (CID 141047093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).