methyl 2-[(4-fluorophenyl)sulfanylmethyl]-2-hydroxy-3-[4-(trifluoromethyl)phenyl]propanoate

C18H16F4O3S — CID 77389810

IUPACmethyl 2-[(4-fluorophenyl)sulfanylmethyl]-2-hydroxy-3-[4-(trifluoromethyl)phenyl]propanoate
SMILESCOC(=O)C(O)(CSc1ccc(F)cc1)Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C18H16F4O3S/c1-25-16(23)17(24,11-26-15-8-6-14(19)7-9-15)10-12-2-4-13(5-3-12)18(20,21)22/h2-9,24H,10-11H2,1H3
InChIKeyMVWXOCDEPQHVCG-UHFFFAOYSA-N
MW388.38 g/mol
LogP4.08
Rot. Bonds6

About methyl 2-[(4-fluorophenyl)sulfanylmethyl]-2-hydroxy-3-[4-(trifluoromethyl)phenyl]propanoate

methyl 2-[(4-fluorophenyl)sulfanylmethyl]-2-hydroxy-3-[4-(trifluoromethyl)phenyl]propanoate (PubChem CID 77389810) has the molecular formula C18H16F4O3S and a molecular weight of 388.38 g/mol. Its IUPAC name is methyl 2-[(4-fluorophenyl)sulfanylmethyl]-2-hydroxy-3-[4-(trifluoromethyl)phenyl]propanoate.

Molecular Properties

Compound Namemethyl 2-[(4-fluorophenyl)sulfanylmethyl]-2-hydroxy-3-[4-(trifluoromethyl)phenyl]propanoate
PubChem CID77389810
Molecular FormulaC18H16F4O3S
Molecular Weight388.38 g/mol
Exact Mass388.08
IUPAC Namemethyl 2-[(4-fluorophenyl)sulfanylmethyl]-2-hydroxy-3-[4-(trifluoromethyl)phenyl]propanoate
SMILESCOC(=O)C(O)(CSc1ccc(F)cc1)Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C18H16F4O3S/c1-25-16(23)17(24,11-26-15-8-6-14(19)7-9-15)10-12-2-4-13(5-3-12)18(20,21)22/h2-9,24H,10-11H2,1H3
InChIKeyMVWXOCDEPQHVCG-UHFFFAOYSA-N
XLogP4.08
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.38
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 2-[(4-fluorophenyl)sulfanylmethyl]-2-hydroxy-3-[4-(trifluoromethyl)phenyl]propanoate with MolForge

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Related Compounds

Ethyl 3,3-difluoro-2-hydroxy-2-phenyl-3-phenylsulfanylpropanoate
CID 102575334
2-Phenylsulfanylacetic acid;3,3,3-trifluoro-2-methoxy-2-phenylpropanoic acid
CID 22321028
2-(2-Isopropylsulfanyl-4'-trifluoromethyl-biphenyl-4-yl)-butyric acid
CID 58150524
(2R)-2-benzyl-3-(4-fluorophenyl)sulfanyl-2-hydroxypropanoic acid
CID 68012369
(2R)-2-[(4-fluorophenyl)methyl]-3-(4-fluorophenyl)sulfanyl-2-hydroxypropanoic acid
CID 68012370
(2R)-2-[(4-fluorophenyl)sulfanylmethyl]-2-hydroxy-3-[4-(trifluoromethyl)phenyl]propanoic acid
CID 68012371
(2R)-2-[(3,5-difluorophenyl)methyl]-3-(4-fluorophenyl)sulfanyl-2-hydroxypropanoic acid
CID 68012373
(3R)-3-benzyl-4-(4-fluorophenyl)sulfanyl-3-hydroxybutan-2-one
CID 68012375
(3R)-3-[(4-fluorophenyl)methyl]-4-(4-fluorophenyl)sulfanyl-3-hydroxybutan-2-one
CID 68012376
(3R)-3-[(4-fluorophenyl)sulfanylmethyl]-3-hydroxy-4-[4-(trifluoromethyl)phenyl]butan-2-one
CID 68012377
(3R)-3-[(3,5-difluorophenyl)methyl]-4-(4-fluorophenyl)sulfanyl-3-hydroxybutan-2-one
CID 68012379
methyl (2R)-2-[(4-fluorophenyl)methyl]-3-(4-fluorophenyl)sulfanyl-2-hydroxypropanoate
CID 68022861

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4-fluorophenyl)sulfanylmethyl]-2-hydroxy-3-[4-(trifluoromethyl)phenyl]propanoate?
The IUPAC name of methyl 2-[(4-fluorophenyl)sulfanylmethyl]-2-hydroxy-3-[4-(trifluoromethyl)phenyl]propanoate (CID 77389810) is methyl 2-[(4-fluorophenyl)sulfanylmethyl]-2-hydroxy-3-[4-(trifluoromethyl)phenyl]propanoate.
What is the SMILES notation for methyl 2-[(4-fluorophenyl)sulfanylmethyl]-2-hydroxy-3-[4-(trifluoromethyl)phenyl]propanoate?
The canonical SMILES for methyl 2-[(4-fluorophenyl)sulfanylmethyl]-2-hydroxy-3-[4-(trifluoromethyl)phenyl]propanoate is COC(=O)C(O)(CSc1ccc(F)cc1)Cc1ccc(C(F)(F)F)cc1.
What is the InChIKey of methyl 2-[(4-fluorophenyl)sulfanylmethyl]-2-hydroxy-3-[4-(trifluoromethyl)phenyl]propanoate?
The InChIKey is MVWXOCDEPQHVCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F4O3S/c1-25-16(23)17(24,11-26-15-8-6-14(19)7-9-15)10-12-2-4-13(5-3-12)18(20,21)22/h2-9,24H,10-11H2,1H3.
What are the key properties of methyl 2-[(4-fluorophenyl)sulfanylmethyl]-2-hydroxy-3-[4-(trifluoromethyl)phenyl]propanoate?
methyl 2-[(4-fluorophenyl)sulfanylmethyl]-2-hydroxy-3-[4-(trifluoromethyl)phenyl]propanoate has a molecular weight of 388.38 g/mol, XLogP of 4.08, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4-fluorophenyl)sulfanylmethyl]-2-hydroxy-3-[4-(trifluoromethyl)phenyl]propanoate is sourced from PubChem (CID 77389810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).