methyl 3-(2-aminophenyl)sulfanyl-2-hydroxy-3-[4-(trifluoromethyl)phenyl]propanoate

C17H16F3NO3S — CID 67795431

IUPACmethyl 3-(2-aminophenyl)sulfanyl-2-hydroxy-3-[4-(trifluoromethyl)phenyl]propanoate
SMILESCOC(=O)C(O)C(Sc1ccccc1N)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C17H16F3NO3S/c1-24-16(23)14(22)15(25-13-5-3-2-4-12(13)21)10-6-8-11(9-7-10)17(18,19)20/h2-9,14-15,22H,21H2,1H3
InChIKeyJNTLTMZDGYEFKZ-UHFFFAOYSA-N
MW371.38 g/mol
LogP3.65
Rot. Bonds5

About methyl 3-(2-aminophenyl)sulfanyl-2-hydroxy-3-[4-(trifluoromethyl)phenyl]propanoate

methyl 3-(2-aminophenyl)sulfanyl-2-hydroxy-3-[4-(trifluoromethyl)phenyl]propanoate (PubChem CID 67795431) has the molecular formula C17H16F3NO3S and a molecular weight of 371.38 g/mol. Its IUPAC name is methyl 3-(2-aminophenyl)sulfanyl-2-hydroxy-3-[4-(trifluoromethyl)phenyl]propanoate.

Molecular Properties

Compound Namemethyl 3-(2-aminophenyl)sulfanyl-2-hydroxy-3-[4-(trifluoromethyl)phenyl]propanoate
PubChem CID67795431
Molecular FormulaC17H16F3NO3S
Molecular Weight371.38 g/mol
Exact Mass371.08
IUPAC Namemethyl 3-(2-aminophenyl)sulfanyl-2-hydroxy-3-[4-(trifluoromethyl)phenyl]propanoate
SMILESCOC(=O)C(O)C(Sc1ccccc1N)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C17H16F3NO3S/c1-24-16(23)14(22)15(25-13-5-3-2-4-12(13)21)10-6-8-11(9-7-10)17(18,19)20/h2-9,14-15,22H,21H2,1H3
InChIKeyJNTLTMZDGYEFKZ-UHFFFAOYSA-N
XLogP3.65
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.38
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(2-aminophenyl)sulfanyl-2-hydroxy-3-[4-(trifluoromethyl)phenyl]propanoate?
The IUPAC name of methyl 3-(2-aminophenyl)sulfanyl-2-hydroxy-3-[4-(trifluoromethyl)phenyl]propanoate (CID 67795431) is methyl 3-(2-aminophenyl)sulfanyl-2-hydroxy-3-[4-(trifluoromethyl)phenyl]propanoate.
What is the SMILES notation for methyl 3-(2-aminophenyl)sulfanyl-2-hydroxy-3-[4-(trifluoromethyl)phenyl]propanoate?
The canonical SMILES for methyl 3-(2-aminophenyl)sulfanyl-2-hydroxy-3-[4-(trifluoromethyl)phenyl]propanoate is COC(=O)C(O)C(Sc1ccccc1N)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of methyl 3-(2-aminophenyl)sulfanyl-2-hydroxy-3-[4-(trifluoromethyl)phenyl]propanoate?
The InChIKey is JNTLTMZDGYEFKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F3NO3S/c1-24-16(23)14(22)15(25-13-5-3-2-4-12(13)21)10-6-8-11(9-7-10)17(18,19)20/h2-9,14-15,22H,21H2,1H3.
What are the key properties of methyl 3-(2-aminophenyl)sulfanyl-2-hydroxy-3-[4-(trifluoromethyl)phenyl]propanoate?
methyl 3-(2-aminophenyl)sulfanyl-2-hydroxy-3-[4-(trifluoromethyl)phenyl]propanoate has a molecular weight of 371.38 g/mol, XLogP of 3.65, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2-aminophenyl)sulfanyl-2-hydroxy-3-[4-(trifluoromethyl)phenyl]propanoate is sourced from PubChem (CID 67795431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).