(2S)-2-[3-(bromomethyl)-5-chlorophenoxy]propanoic acid

C10H10BrClO3 — CID 89285699

IUPAC(2S)-2-[3-(bromomethyl)-5-chlorophenoxy]propanoic acid
SMILESC[C@H](Oc1cc(Cl)cc(CBr)c1)C(=O)O
InChIInChI=1S/C10H10BrClO3/c1-6(10(13)14)15-9-3-7(5-11)2-8(12)4-9/h2-4,6H,5H2,1H3,(H,13,14)/t6-/m0/s1
InChIKeyYWWAIRDPWOGHBD-LURJTMIESA-N
MW293.54 g/mol
LogP3.09
Rot. Bonds4

About (2S)-2-[3-(bromomethyl)-5-chlorophenoxy]propanoic acid

(2S)-2-[3-(bromomethyl)-5-chlorophenoxy]propanoic acid (PubChem CID 89285699) has the molecular formula C10H10BrClO3 and a molecular weight of 293.54 g/mol. Its IUPAC name is (2S)-2-[3-(bromomethyl)-5-chlorophenoxy]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[3-(bromomethyl)-5-chlorophenoxy]propanoic acid
PubChem CID89285699
Molecular FormulaC10H10BrClO3
Molecular Weight293.54 g/mol
Exact Mass291.95
IUPAC Name(2S)-2-[3-(bromomethyl)-5-chlorophenoxy]propanoic acid
SMILESC[C@H](Oc1cc(Cl)cc(CBr)c1)C(=O)O
InChIInChI=1S/C10H10BrClO3/c1-6(10(13)14)15-9-3-7(5-11)2-8(12)4-9/h2-4,6H,5H2,1H3,(H,13,14)/t6-/m0/s1
InChIKeyYWWAIRDPWOGHBD-LURJTMIESA-N
XLogP3.09
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.54
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[3-(bromomethyl)-5-methylphenoxy]propanoic acid
CID 89264149
1-(bromomethyl)-3-chloro-5-(2-methoxyethoxy)benzene
CID 129135170
2-(3,5-dichlorophenoxy)propanoyl chloride
CID 82042078
2-(3,4-dichlorophenoxy)propanoic acid;ethane
CID 142915874
(2S)-2-(3-bromo-4-chlorophenoxy)propanoic acid
CID 138684246
(2S)-2-(3-ethylphenoxy)propanoic acid
CID 10845483
4-[2-(3,5-dichlorophenoxy)propanoylamino]butanoic acid
CID 119170699
methyl (2S)-2-[3-(bromomethyl)phenoxy]propanoate
CID 86674593
N-(2-aminoethyl)-2-(3,5-dichlorophenoxy)propanamide
CID 119385080
(2S)-2-(3,5-dichlorophenoxy)-N-methoxypropanamide
CID 95293041
2-(3,5-dichlorophenoxy)-3-methoxypropanoic acid
CID 69114724
2-[3-[[2-(4-chlorophenoxy)ethylamino]methyl]phenoxy]propanoic acid
CID 70806450

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[3-(bromomethyl)-5-chlorophenoxy]propanoic acid?
The IUPAC name of (2S)-2-[3-(bromomethyl)-5-chlorophenoxy]propanoic acid (CID 89285699) is (2S)-2-[3-(bromomethyl)-5-chlorophenoxy]propanoic acid.
What is the SMILES notation for (2S)-2-[3-(bromomethyl)-5-chlorophenoxy]propanoic acid?
The canonical SMILES for (2S)-2-[3-(bromomethyl)-5-chlorophenoxy]propanoic acid is C[C@H](Oc1cc(Cl)cc(CBr)c1)C(=O)O.
What is the InChIKey of (2S)-2-[3-(bromomethyl)-5-chlorophenoxy]propanoic acid?
The InChIKey is YWWAIRDPWOGHBD-LURJTMIESA-N. The full InChI is InChI=1S/C10H10BrClO3/c1-6(10(13)14)15-9-3-7(5-11)2-8(12)4-9/h2-4,6H,5H2,1H3,(H,13,14)/t6-/m0/s1.
What are the key properties of (2S)-2-[3-(bromomethyl)-5-chlorophenoxy]propanoic acid?
(2S)-2-[3-(bromomethyl)-5-chlorophenoxy]propanoic acid has a molecular weight of 293.54 g/mol, XLogP of 3.09, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[3-(bromomethyl)-5-chlorophenoxy]propanoic acid is sourced from PubChem (CID 89285699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).