3,3,3-trifluoro-2-[(3-hydroxyphenyl)sulfanylmethyl]propanoic acid

C10H9F3O3S — CID 104589942

IUPAC3,3,3-trifluoro-2-[(3-hydroxyphenyl)sulfanylmethyl]propanoic acid
SMILESO=C(O)C(CSc1cccc(O)c1)C(F)(F)F
InChIInChI=1S/C10H9F3O3S/c11-10(12,13)8(9(15)16)5-17-7-3-1-2-6(14)4-7/h1-4,8,14H,5H2,(H,15,16)
InChIKeyNPDDKHRQJNTIOX-UHFFFAOYSA-N
MW266.24 g/mol
LogP2.75
Rot. Bonds4

About 3,3,3-trifluoro-2-[(3-hydroxyphenyl)sulfanylmethyl]propanoic acid

3,3,3-trifluoro-2-[(3-hydroxyphenyl)sulfanylmethyl]propanoic acid (PubChem CID 104589942) has the molecular formula C10H9F3O3S and a molecular weight of 266.24 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-[(3-hydroxyphenyl)sulfanylmethyl]propanoic acid.

Molecular Properties

Compound Name3,3,3-trifluoro-2-[(3-hydroxyphenyl)sulfanylmethyl]propanoic acid
PubChem CID104589942
Molecular FormulaC10H9F3O3S
Molecular Weight266.24 g/mol
Exact Mass266.02
IUPAC Name3,3,3-trifluoro-2-[(3-hydroxyphenyl)sulfanylmethyl]propanoic acid
SMILESO=C(O)C(CSc1cccc(O)c1)C(F)(F)F
InChIInChI=1S/C10H9F3O3S/c11-10(12,13)8(9(15)16)5-17-7-3-1-2-6(14)4-7/h1-4,8,14H,5H2,(H,15,16)
InChIKeyNPDDKHRQJNTIOX-UHFFFAOYSA-N
XLogP2.75
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.24
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(3-bromophenyl)sulfanylmethyl]-3,3,3-trifluoropropanoic acid
CID 80996615
2-[(3-chloro-4-fluorophenyl)sulfanylmethyl]-3,3,3-trifluoropropanoic acid
CID 80996300
3-(2-hydroxybutylsulfanyl)phenol
CID 104590052
3,3,3-trifluoro-2-(pyridin-2-ylsulfanylmethyl)propanoic acid
CID 80997161
3,3,3-trifluoro-2-[(2-methylphenyl)sulfanylmethyl]propanoic acid
CID 80997164
3-(2-hydroxypropylsulfanyl)phenol
CID 104590031
3-(2-phenylsulfanylethylsulfanyl)phenol
CID 104590604
2-[(4-amino-2-bromophenyl)sulfanylmethyl]-3,3,3-trifluoropropanoic acid
CID 82841964
3,3,3-trifluoro-2-[(1-methylpyrazol-4-yl)sulfanylmethyl]propanoic acid
CID 80997384
2-[4-[(3-hydroxyphenyl)sulfanylmethyl]phenyl]propanoic acid
CID 105345300
2-[(3-bromophenyl)sulfanylmethyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide
CID 103371341
3,3,3-trifluoro-2-[(2-phenylsulfanylethylamino)methyl]propanoic acid
CID 103240857

Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-[(3-hydroxyphenyl)sulfanylmethyl]propanoic acid?
The IUPAC name of 3,3,3-trifluoro-2-[(3-hydroxyphenyl)sulfanylmethyl]propanoic acid (CID 104589942) is 3,3,3-trifluoro-2-[(3-hydroxyphenyl)sulfanylmethyl]propanoic acid.
What is the SMILES notation for 3,3,3-trifluoro-2-[(3-hydroxyphenyl)sulfanylmethyl]propanoic acid?
The canonical SMILES for 3,3,3-trifluoro-2-[(3-hydroxyphenyl)sulfanylmethyl]propanoic acid is O=C(O)C(CSc1cccc(O)c1)C(F)(F)F.
What is the InChIKey of 3,3,3-trifluoro-2-[(3-hydroxyphenyl)sulfanylmethyl]propanoic acid?
The InChIKey is NPDDKHRQJNTIOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9F3O3S/c11-10(12,13)8(9(15)16)5-17-7-3-1-2-6(14)4-7/h1-4,8,14H,5H2,(H,15,16).
What are the key properties of 3,3,3-trifluoro-2-[(3-hydroxyphenyl)sulfanylmethyl]propanoic acid?
3,3,3-trifluoro-2-[(3-hydroxyphenyl)sulfanylmethyl]propanoic acid has a molecular weight of 266.24 g/mol, XLogP of 2.75, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-2-[(3-hydroxyphenyl)sulfanylmethyl]propanoic acid is sourced from PubChem (CID 104589942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).