2-[2-(2-bromopropanoyl)-6-(trifluoromethylsulfanyl)phenyl]-2-hydroxyacetic acid

C12H10BrF3O4S — CID 170838189

IUPAC2-[2-(2-bromopropanoyl)-6-(trifluoromethylsulfanyl)phenyl]-2-hydroxyacetic acid
SMILESCC(Br)C(=O)c1cccc(SC(F)(F)F)c1C(O)C(=O)O
InChIInChI=1S/C12H10BrF3O4S/c1-5(13)9(17)6-3-2-4-7(21-12(14,15)16)8(6)10(18)11(19)20/h2-5,10,18H,1H3,(H,19,20)
InChIKeyXDMBAAAGWRFFFS-UHFFFAOYSA-N
MW387.17 g/mol
LogP3.38
Rot. Bonds5

About 2-[2-(2-bromopropanoyl)-6-(trifluoromethylsulfanyl)phenyl]-2-hydroxyacetic acid

2-[2-(2-bromopropanoyl)-6-(trifluoromethylsulfanyl)phenyl]-2-hydroxyacetic acid (PubChem CID 170838189) has the molecular formula C12H10BrF3O4S and a molecular weight of 387.17 g/mol. Its IUPAC name is 2-[2-(2-bromopropanoyl)-6-(trifluoromethylsulfanyl)phenyl]-2-hydroxyacetic acid.

Molecular Properties

Compound Name2-[2-(2-bromopropanoyl)-6-(trifluoromethylsulfanyl)phenyl]-2-hydroxyacetic acid
PubChem CID170838189
Molecular FormulaC12H10BrF3O4S
Molecular Weight387.17 g/mol
Exact Mass385.94
IUPAC Name2-[2-(2-bromopropanoyl)-6-(trifluoromethylsulfanyl)phenyl]-2-hydroxyacetic acid
SMILESCC(Br)C(=O)c1cccc(SC(F)(F)F)c1C(O)C(=O)O
InChIInChI=1S/C12H10BrF3O4S/c1-5(13)9(17)6-3-2-4-7(21-12(14,15)16)8(6)10(18)11(19)20/h2-5,10,18H,1H3,(H,19,20)
InChIKeyXDMBAAAGWRFFFS-UHFFFAOYSA-N
XLogP3.38
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.17
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(2-bromopropanoyl)-6-(trifluoromethoxy)phenyl]-2-hydroxyacetic acid
CID 135741003
2-bromo-1-[2-bromo-6-(trifluoromethylsulfanyl)phenyl]propan-1-one
CID 134618668
2-bromo-1-[3-chloro-2-(trifluoromethylsulfanyl)phenyl]propan-1-one
CID 119012471
2-bromo-1-[2-methoxy-6-(trifluoromethylsulfanyl)phenyl]propan-1-one
CID 170837867
2-bromo-1-[5-(trifluoromethyl)-2-(trifluoromethylsulfanyl)phenyl]propan-1-one
CID 134619024
2-[3-(2-bromopropanoyl)-2-methoxyphenyl]-2-hydroxyacetic acid
CID 134657636
2-[3-(2-bromopropanoyl)-2-(hydroxymethyl)phenyl]-2-hydroxyacetic acid
CID 134657344
2-bromo-1-[5-nitro-2-(trifluoromethylsulfanyl)phenyl]propan-1-one
CID 134619048
1-[2,3-bis(trifluoromethylsulfanyl)phenyl]-2-chloropropan-1-one
CID 166640766
2-bromo-1-[5-(bromomethyl)-2-(trifluoromethylsulfanyl)phenyl]propan-1-one
CID 134619007
2-[3-(2-bromopropanoyl)-4-(trifluoromethoxy)phenyl]-2-hydroxyacetic acid
CID 134657995
2-bromo-1-[2-(difluoromethyl)-3-ethylphenyl]propan-1-one
CID 134618608

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-bromopropanoyl)-6-(trifluoromethylsulfanyl)phenyl]-2-hydroxyacetic acid?
The IUPAC name of 2-[2-(2-bromopropanoyl)-6-(trifluoromethylsulfanyl)phenyl]-2-hydroxyacetic acid (CID 170838189) is 2-[2-(2-bromopropanoyl)-6-(trifluoromethylsulfanyl)phenyl]-2-hydroxyacetic acid.
What is the SMILES notation for 2-[2-(2-bromopropanoyl)-6-(trifluoromethylsulfanyl)phenyl]-2-hydroxyacetic acid?
The canonical SMILES for 2-[2-(2-bromopropanoyl)-6-(trifluoromethylsulfanyl)phenyl]-2-hydroxyacetic acid is CC(Br)C(=O)c1cccc(SC(F)(F)F)c1C(O)C(=O)O.
What is the InChIKey of 2-[2-(2-bromopropanoyl)-6-(trifluoromethylsulfanyl)phenyl]-2-hydroxyacetic acid?
The InChIKey is XDMBAAAGWRFFFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrF3O4S/c1-5(13)9(17)6-3-2-4-7(21-12(14,15)16)8(6)10(18)11(19)20/h2-5,10,18H,1H3,(H,19,20).
What are the key properties of 2-[2-(2-bromopropanoyl)-6-(trifluoromethylsulfanyl)phenyl]-2-hydroxyacetic acid?
2-[2-(2-bromopropanoyl)-6-(trifluoromethylsulfanyl)phenyl]-2-hydroxyacetic acid has a molecular weight of 387.17 g/mol, XLogP of 3.38, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-bromopropanoyl)-6-(trifluoromethylsulfanyl)phenyl]-2-hydroxyacetic acid is sourced from PubChem (CID 170838189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).