Basic information
- CAS
306730-18-7- Standard SMILES
O=C(CC(SCc1ccc(Cl)cc1)C(=O)O)c1ccc(Br)cc1- InChIKey
JZIBSIXNDLQNLM-UHFFFAOYSA-N- Molecular formula
- C17H14BrClO3S
- Average molar mass
- 413.7 g/mol
Names & identifiers
- Preferred name
- 4-(4-Bromophenyl)-2-[(4-chlorobenzyl)sulfanyl]-4-oxobutanoic acid
- IUPAC
- 4-(4-bromophenyl)-2-[(4-chlorophenyl)methylsulfanyl]-4-oxobutanoic acid
- English name
- 4-(4-Bromophenyl)-2-[(4-chlorobenzyl)sulfanyl]-4-oxobutanoic acid
- Molecular formula
- C17H14BrClO3S
- Molecular weight
- 413.71
Names & synonyms
306730-18-74-(4-bromophenyl)-2-[(4-chlorobenzyl)sulfanyl]-4-oxobutanoic acid4-(4-bromophenyl)-2-[(4-chlorophenyl)methylsulfanyl]-4-oxobutanoic acid4-(4-bromophenyl)-2-{[(4-chlorophenyl)methyl]sulfanyl}-4-oxobutanoic acidAKOS005106909JS-02604-(4-bromophenyl)-2-{[(4-chlorophenyl)methyl]sulfanyl}-4-oxobutanoicacidBenzenebutanoic acid, 4-bromo-α-[[(4-chlorophenyl)methyl]thio]-γ-oxo-
Database identifiers
- CAS
306730-18-7
Properties
Computed structural properties
- XLogP
- 4.6
- Topological polar surface area
- 79.7 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 7
- Heavy atoms
- 23
- Formal charge
- 0
- Complexity
- 405
Physicochemical properties
- Boiling point
- 575.7 · 575.7±50.0 °C(Predicted)
- Density
- 1.542 · 1.542±0.06 g/cm3(Predicted)
- pka
- 3.37 · 3.37±0.23(Predicted)
Chemistry & industry
Suppliers3 total
Ryan Scientific, Inc.[email protected]
Key Organics Ltd.[email protected]
BIONET-INTER[email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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