(3S)-4-(4-bromophenoxy)-3-hydroxybutanoic acid

C10H11BrO4 — CID 70145083

IUPAC(3S)-4-(4-bromophenoxy)-3-hydroxybutanoic acid
SMILESO=C(O)C[C@H](O)COc1ccc(Br)cc1
InChIInChI=1S/C10H11BrO4/c11-7-1-3-9(4-2-7)15-6-8(12)5-10(13)14/h1-4,8,12H,5-6H2,(H,13,14)/t8-/m0/s1
InChIKeyQNHXJLPRCXTRJB-QMMMGPOBSA-N
MW275.10 g/mol
LogP1.66
Rot. Bonds5

About (3S)-4-(4-bromophenoxy)-3-hydroxybutanoic acid

(3S)-4-(4-bromophenoxy)-3-hydroxybutanoic acid (PubChem CID 70145083) has the molecular formula C10H11BrO4 and a molecular weight of 275.10 g/mol. Its IUPAC name is (3S)-4-(4-bromophenoxy)-3-hydroxybutanoic acid.

Molecular Properties

Compound Name(3S)-4-(4-bromophenoxy)-3-hydroxybutanoic acid
PubChem CID70145083
Molecular FormulaC10H11BrO4
Molecular Weight275.10 g/mol
Exact Mass273.98
IUPAC Name(3S)-4-(4-bromophenoxy)-3-hydroxybutanoic acid
SMILESO=C(O)C[C@H](O)COc1ccc(Br)cc1
InChIInChI=1S/C10H11BrO4/c11-7-1-3-9(4-2-7)15-6-8(12)5-10(13)14/h1-4,8,12H,5-6H2,(H,13,14)/t8-/m0/s1
InChIKeyQNHXJLPRCXTRJB-QMMMGPOBSA-N
XLogP1.66
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.10
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S)-4-(4-bromophenoxy)-3-hydroxybutanoic acid?
The IUPAC name of (3S)-4-(4-bromophenoxy)-3-hydroxybutanoic acid (CID 70145083) is (3S)-4-(4-bromophenoxy)-3-hydroxybutanoic acid.
What is the SMILES notation for (3S)-4-(4-bromophenoxy)-3-hydroxybutanoic acid?
The canonical SMILES for (3S)-4-(4-bromophenoxy)-3-hydroxybutanoic acid is O=C(O)C[C@H](O)COc1ccc(Br)cc1.
What is the InChIKey of (3S)-4-(4-bromophenoxy)-3-hydroxybutanoic acid?
The InChIKey is QNHXJLPRCXTRJB-QMMMGPOBSA-N. The full InChI is InChI=1S/C10H11BrO4/c11-7-1-3-9(4-2-7)15-6-8(12)5-10(13)14/h1-4,8,12H,5-6H2,(H,13,14)/t8-/m0/s1.
What are the key properties of (3S)-4-(4-bromophenoxy)-3-hydroxybutanoic acid?
(3S)-4-(4-bromophenoxy)-3-hydroxybutanoic acid has a molecular weight of 275.10 g/mol, XLogP of 1.66, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-(4-bromophenoxy)-3-hydroxybutanoic acid is sourced from PubChem (CID 70145083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).