methyl 2,3-dihydroxy-3-[4-(trifluoromethylsulfanyl)phenyl]propanoate

C11H11F3O4S — CID 171864586

IUPACmethyl 2,3-dihydroxy-3-[4-(trifluoromethylsulfanyl)phenyl]propanoate
SMILESCOC(=O)C(O)C(O)c1ccc(SC(F)(F)F)cc1
InChIInChI=1S/C11H11F3O4S/c1-18-10(17)9(16)8(15)6-2-4-7(5-3-6)19-11(12,13)14/h2-5,8-9,15-16H,1H3
InChIKeyDKDWAZVYLWHSHG-UHFFFAOYSA-N
MW296.27 g/mol
LogP1.87
Rot. Bonds4

About methyl 2,3-dihydroxy-3-[4-(trifluoromethylsulfanyl)phenyl]propanoate

methyl 2,3-dihydroxy-3-[4-(trifluoromethylsulfanyl)phenyl]propanoate (PubChem CID 171864586) has the molecular formula C11H11F3O4S and a molecular weight of 296.27 g/mol. Its IUPAC name is methyl 2,3-dihydroxy-3-[4-(trifluoromethylsulfanyl)phenyl]propanoate.

Molecular Properties

Compound Namemethyl 2,3-dihydroxy-3-[4-(trifluoromethylsulfanyl)phenyl]propanoate
PubChem CID171864586
Molecular FormulaC11H11F3O4S
Molecular Weight296.27 g/mol
Exact Mass296.03
IUPAC Namemethyl 2,3-dihydroxy-3-[4-(trifluoromethylsulfanyl)phenyl]propanoate
SMILESCOC(=O)C(O)C(O)c1ccc(SC(F)(F)F)cc1
InChIInChI=1S/C11H11F3O4S/c1-18-10(17)9(16)8(15)6-2-4-7(5-3-6)19-11(12,13)14/h2-5,8-9,15-16H,1H3
InChIKeyDKDWAZVYLWHSHG-UHFFFAOYSA-N
XLogP1.87
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.27
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 3-(4-fluorophenyl)-2,3-dihydroxypropanoate
CID 15056442
methyl (2S,3R)-2,3-dihydroxy-3-(4-methoxyphenyl)propanoate
CID 11042413
methyl 2-(propylamino)-2-[4-(trifluoromethylsulfanyl)phenyl]acetate
CID 60796385
3,4-dihydroxy-4-[4-(trifluoromethylsulfanyl)phenyl]butanamide
CID 171899706
ethyl 2,2-difluoro-3-hydroxy-3-[4-(trifluoromethylsulfanyl)phenyl]propanoate
CID 62396972
ethyl 3-hydroxy-3-[4-(trifluoromethylsulfanyl)phenyl]propanoate
CID 62393798
methyl 3-(3,4-difluorophenyl)-2,3-dihydroxypropanoate
CID 171863651
methyl 2,3-dihydroxy-3-[4-[(E)-3-oxobut-1-enyl]phenyl]propanoate
CID 132520989
4-(methylamino)-1-[4-(trifluoromethylsulfanyl)phenyl]butane-1,2-diol
CID 171890749
benzyl N-[2,3-dihydroxy-3-[4-(trifluoromethylsulfanyl)phenyl]propyl]carbamate
CID 171856454
(1S,2R)-1-amino-3-methyl-1-[4-(trifluoromethylsulfanyl)phenyl]butan-2-ol
CID 171268854
ethyl 2-[hydroxy-[4-(trifluoromethylsulfanyl)phenyl]methyl]prop-2-enoate
CID 43102372

Frequently Asked Questions

What is the IUPAC name of methyl 2,3-dihydroxy-3-[4-(trifluoromethylsulfanyl)phenyl]propanoate?
The IUPAC name of methyl 2,3-dihydroxy-3-[4-(trifluoromethylsulfanyl)phenyl]propanoate (CID 171864586) is methyl 2,3-dihydroxy-3-[4-(trifluoromethylsulfanyl)phenyl]propanoate.
What is the SMILES notation for methyl 2,3-dihydroxy-3-[4-(trifluoromethylsulfanyl)phenyl]propanoate?
The canonical SMILES for methyl 2,3-dihydroxy-3-[4-(trifluoromethylsulfanyl)phenyl]propanoate is COC(=O)C(O)C(O)c1ccc(SC(F)(F)F)cc1.
What is the InChIKey of methyl 2,3-dihydroxy-3-[4-(trifluoromethylsulfanyl)phenyl]propanoate?
The InChIKey is DKDWAZVYLWHSHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F3O4S/c1-18-10(17)9(16)8(15)6-2-4-7(5-3-6)19-11(12,13)14/h2-5,8-9,15-16H,1H3.
What are the key properties of methyl 2,3-dihydroxy-3-[4-(trifluoromethylsulfanyl)phenyl]propanoate?
methyl 2,3-dihydroxy-3-[4-(trifluoromethylsulfanyl)phenyl]propanoate has a molecular weight of 296.27 g/mol, XLogP of 1.87, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,3-dihydroxy-3-[4-(trifluoromethylsulfanyl)phenyl]propanoate is sourced from PubChem (CID 171864586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).