3-(2-aminophenyl)sulfanyl-2-hydroxy-3-[4-(trifluoromethyl)phenyl]propanoic acid

C16H14F3NO3S — CID 67941505

IUPAC3-(2-aminophenyl)sulfanyl-2-hydroxy-3-[4-(trifluoromethyl)phenyl]propanoic acid
SMILESNc1ccccc1SC(c1ccc(C(F)(F)F)cc1)C(O)C(=O)O
InChIInChI=1S/C16H14F3NO3S/c17-16(18,19)10-7-5-9(6-8-10)14(13(21)15(22)23)24-12-4-2-1-3-11(12)20/h1-8,13-14,21H,20H2,(H,22,23)
InChIKeyCWOUBCWOYMSYJC-UHFFFAOYSA-N
MW357.35 g/mol
LogP3.57
Rot. Bonds5

About 3-(2-aminophenyl)sulfanyl-2-hydroxy-3-[4-(trifluoromethyl)phenyl]propanoic acid

3-(2-aminophenyl)sulfanyl-2-hydroxy-3-[4-(trifluoromethyl)phenyl]propanoic acid (PubChem CID 67941505) has the molecular formula C16H14F3NO3S and a molecular weight of 357.35 g/mol. Its IUPAC name is 3-(2-aminophenyl)sulfanyl-2-hydroxy-3-[4-(trifluoromethyl)phenyl]propanoic acid.

Molecular Properties

Compound Name3-(2-aminophenyl)sulfanyl-2-hydroxy-3-[4-(trifluoromethyl)phenyl]propanoic acid
PubChem CID67941505
Molecular FormulaC16H14F3NO3S
Molecular Weight357.35 g/mol
Exact Mass357.06
IUPAC Name3-(2-aminophenyl)sulfanyl-2-hydroxy-3-[4-(trifluoromethyl)phenyl]propanoic acid
SMILESNc1ccccc1SC(c1ccc(C(F)(F)F)cc1)C(O)C(=O)O
InChIInChI=1S/C16H14F3NO3S/c17-16(18,19)10-7-5-9(6-8-10)14(13(21)15(22)23)24-12-4-2-1-3-11(12)20/h1-8,13-14,21H,20H2,(H,22,23)
InChIKeyCWOUBCWOYMSYJC-UHFFFAOYSA-N
XLogP3.57
TPSA83.55 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.35
LogP ≤ 53.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2-aminophenyl)sulfanyl-2-hydroxy-3-[4-(trifluoromethyl)phenyl]propanoic acid?
The IUPAC name of 3-(2-aminophenyl)sulfanyl-2-hydroxy-3-[4-(trifluoromethyl)phenyl]propanoic acid (CID 67941505) is 3-(2-aminophenyl)sulfanyl-2-hydroxy-3-[4-(trifluoromethyl)phenyl]propanoic acid.
What is the SMILES notation for 3-(2-aminophenyl)sulfanyl-2-hydroxy-3-[4-(trifluoromethyl)phenyl]propanoic acid?
The canonical SMILES for 3-(2-aminophenyl)sulfanyl-2-hydroxy-3-[4-(trifluoromethyl)phenyl]propanoic acid is Nc1ccccc1SC(c1ccc(C(F)(F)F)cc1)C(O)C(=O)O.
What is the InChIKey of 3-(2-aminophenyl)sulfanyl-2-hydroxy-3-[4-(trifluoromethyl)phenyl]propanoic acid?
The InChIKey is CWOUBCWOYMSYJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F3NO3S/c17-16(18,19)10-7-5-9(6-8-10)14(13(21)15(22)23)24-12-4-2-1-3-11(12)20/h1-8,13-14,21H,20H2,(H,22,23).
What are the key properties of 3-(2-aminophenyl)sulfanyl-2-hydroxy-3-[4-(trifluoromethyl)phenyl]propanoic acid?
3-(2-aminophenyl)sulfanyl-2-hydroxy-3-[4-(trifluoromethyl)phenyl]propanoic acid has a molecular weight of 357.35 g/mol, XLogP of 3.57, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-aminophenyl)sulfanyl-2-hydroxy-3-[4-(trifluoromethyl)phenyl]propanoic acid is sourced from PubChem (CID 67941505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).