3-[5-(1-bromo-2-oxopropyl)-2-(trifluoromethylsulfanyl)phenyl]prop-2-enoic acid

C13H10BrF3O3S — CID 165342727

IUPAC3-[5-(1-bromo-2-oxopropyl)-2-(trifluoromethylsulfanyl)phenyl]prop-2-enoic acid
SMILESCC(=O)C(Br)c1ccc(SC(F)(F)F)c(C=CC(=O)O)c1
InChIInChI=1S/C13H10BrF3O3S/c1-7(18)12(14)9-2-4-10(21-13(15,16)17)8(6-9)3-5-11(19)20/h2-6,12H,1H3,(H,19,20)
InChIKeyIFCQBVPNWLFVOP-UHFFFAOYSA-N
MW383.19 g/mol
LogP4.42
Rot. Bonds5

About 3-[5-(1-bromo-2-oxopropyl)-2-(trifluoromethylsulfanyl)phenyl]prop-2-enoic acid

3-[5-(1-bromo-2-oxopropyl)-2-(trifluoromethylsulfanyl)phenyl]prop-2-enoic acid (PubChem CID 165342727) has the molecular formula C13H10BrF3O3S and a molecular weight of 383.19 g/mol. Its IUPAC name is 3-[5-(1-bromo-2-oxopropyl)-2-(trifluoromethylsulfanyl)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[5-(1-bromo-2-oxopropyl)-2-(trifluoromethylsulfanyl)phenyl]prop-2-enoic acid
PubChem CID165342727
Molecular FormulaC13H10BrF3O3S
Molecular Weight383.19 g/mol
Exact Mass381.95
IUPAC Name3-[5-(1-bromo-2-oxopropyl)-2-(trifluoromethylsulfanyl)phenyl]prop-2-enoic acid
SMILESCC(=O)C(Br)c1ccc(SC(F)(F)F)c(C=CC(=O)O)c1
InChIInChI=1S/C13H10BrF3O3S/c1-7(18)12(14)9-2-4-10(21-13(15,16)17)8(6-9)3-5-11(19)20/h2-6,12H,1H3,(H,19,20)
InChIKeyIFCQBVPNWLFVOP-UHFFFAOYSA-N
XLogP4.42
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.19
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-[4-(1-bromo-2-oxopropyl)phenyl]prop-2-enoic acid
CID 131409072
3-[2-(1-bromo-2-oxopropyl)-5-(trifluoromethoxy)phenyl]prop-2-enoic acid
CID 170837229
4-(1-bromo-2-oxopropyl)phthalaldehyde
CID 131297119
1-bromo-1-(3-fluoro-4-methylsulfanylphenyl)propan-2-one
CID 130864227
3-[2-(1-bromo-2-oxopropyl)-6-(trifluoromethyl)phenyl]prop-2-enoic acid
CID 170837348
3-[2-(1-bromo-2-oxopropyl)-4-(chloromethyl)phenyl]prop-2-enoic acid
CID 170837160
4-(1-bromo-2-oxopropyl)benzoic acid
CID 130935678
3-[2-(1-bromo-2-oxopropyl)-4-ethoxyphenyl]prop-2-enoic acid
CID 170837136
1-[4-(bromomethyl)-3-(trifluoromethylsulfanyl)phenyl]-1-chloropropan-2-one
CID 118815465
1-bromo-1-[3-(chloromethyl)-5-(trifluoromethylsulfanyl)phenyl]propan-2-one
CID 134615823
2-[2-(1-bromo-2-oxopropyl)-6-(trifluoromethylsulfanyl)phenyl]acetic acid
CID 170837328
1-chloro-1-[3-nitro-4-(trifluoromethylsulfanyl)phenyl]propan-2-one
CID 166641613

Frequently Asked Questions

What is the IUPAC name of 3-[5-(1-bromo-2-oxopropyl)-2-(trifluoromethylsulfanyl)phenyl]prop-2-enoic acid?
The IUPAC name of 3-[5-(1-bromo-2-oxopropyl)-2-(trifluoromethylsulfanyl)phenyl]prop-2-enoic acid (CID 165342727) is 3-[5-(1-bromo-2-oxopropyl)-2-(trifluoromethylsulfanyl)phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[5-(1-bromo-2-oxopropyl)-2-(trifluoromethylsulfanyl)phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[5-(1-bromo-2-oxopropyl)-2-(trifluoromethylsulfanyl)phenyl]prop-2-enoic acid is CC(=O)C(Br)c1ccc(SC(F)(F)F)c(C=CC(=O)O)c1.
What is the InChIKey of 3-[5-(1-bromo-2-oxopropyl)-2-(trifluoromethylsulfanyl)phenyl]prop-2-enoic acid?
The InChIKey is IFCQBVPNWLFVOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrF3O3S/c1-7(18)12(14)9-2-4-10(21-13(15,16)17)8(6-9)3-5-11(19)20/h2-6,12H,1H3,(H,19,20).
What are the key properties of 3-[5-(1-bromo-2-oxopropyl)-2-(trifluoromethylsulfanyl)phenyl]prop-2-enoic acid?
3-[5-(1-bromo-2-oxopropyl)-2-(trifluoromethylsulfanyl)phenyl]prop-2-enoic acid has a molecular weight of 383.19 g/mol, XLogP of 4.42, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(1-bromo-2-oxopropyl)-2-(trifluoromethylsulfanyl)phenyl]prop-2-enoic acid is sourced from PubChem (CID 165342727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).