(3S)-3-(2-bromophenoxy)butanoic acid

C10H11BrO3 — CID 71742862

IUPAC(3S)-3-(2-bromophenoxy)butanoic acid
SMILESC[C@@H](CC(=O)O)Oc1ccccc1Br
InChIInChI=1S/C10H11BrO3/c1-7(6-10(12)13)14-9-5-3-2-4-8(9)11/h2-5,7H,6H2,1H3,(H,12,13)/t7-/m0/s1
InChIKeyDBUZKORZHVNTLG-ZETCQYMHSA-N
MW259.10 g/mol
LogP2.69
Rot. Bonds4

About (3S)-3-(2-bromophenoxy)butanoic acid

(3S)-3-(2-bromophenoxy)butanoic acid (PubChem CID 71742862) has the molecular formula C10H11BrO3 and a molecular weight of 259.10 g/mol. Its IUPAC name is (3S)-3-(2-bromophenoxy)butanoic acid.

Molecular Properties

Compound Name(3S)-3-(2-bromophenoxy)butanoic acid
PubChem CID71742862
Molecular FormulaC10H11BrO3
Molecular Weight259.10 g/mol
Exact Mass257.99
IUPAC Name(3S)-3-(2-bromophenoxy)butanoic acid
SMILESC[C@@H](CC(=O)O)Oc1ccccc1Br
InChIInChI=1S/C10H11BrO3/c1-7(6-10(12)13)14-9-5-3-2-4-8(9)11/h2-5,7H,6H2,1H3,(H,12,13)/t7-/m0/s1
InChIKeyDBUZKORZHVNTLG-ZETCQYMHSA-N
XLogP2.69
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.10
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-(2-bromophenoxy)pentan-2-one
CID 64698957
(3R)-3-(2,6-dibromophenoxy)butanoic acid
CID 103547748
3-[2-(2-bromophenoxy)propanoylamino]butanoic acid
CID 119221619
3-(2-bromophenoxy)butanethioamide
CID 82093583
(3R)-3-(2-bromo-4-chlorophenoxy)butanoic acid
CID 103547713
3-(2,3-dihydroxyphenoxy)butanoic acid
CID 42605052
(3S)-3-[2-(2-hydroxyethyl)phenoxy]butanoic acid
CID 107711645
(3R)-3-(2,5-dibromo-4-methoxyphenoxy)butanoic acid
CID 103548086
(3R)-3-(2,3-difluorophenoxy)butanoic acid
CID 94985896
(3R)-3-(2-prop-2-enylphenoxy)butanoic acid
CID 103547954
2-(2-bromophenoxy)butanoic acid
CID 18786119
3-amino-N-[2-(2-bromophenoxy)propyl]-3-phenylpropanamide
CID 119952093

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(2-bromophenoxy)butanoic acid?
The IUPAC name of (3S)-3-(2-bromophenoxy)butanoic acid (CID 71742862) is (3S)-3-(2-bromophenoxy)butanoic acid.
What is the SMILES notation for (3S)-3-(2-bromophenoxy)butanoic acid?
The canonical SMILES for (3S)-3-(2-bromophenoxy)butanoic acid is C[C@@H](CC(=O)O)Oc1ccccc1Br.
What is the InChIKey of (3S)-3-(2-bromophenoxy)butanoic acid?
The InChIKey is DBUZKORZHVNTLG-ZETCQYMHSA-N. The full InChI is InChI=1S/C10H11BrO3/c1-7(6-10(12)13)14-9-5-3-2-4-8(9)11/h2-5,7H,6H2,1H3,(H,12,13)/t7-/m0/s1.
What are the key properties of (3S)-3-(2-bromophenoxy)butanoic acid?
(3S)-3-(2-bromophenoxy)butanoic acid has a molecular weight of 259.10 g/mol, XLogP of 2.69, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(2-bromophenoxy)butanoic acid is sourced from PubChem (CID 71742862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).