(3S)-3-(3-bromophenyl)-3-hydroxypropanoic acid

C9H9BrO3 — CID 11673188

IUPAC(3S)-3-(3-bromophenyl)-3-hydroxypropanoic acid
SMILESO=C(O)C[C@H](O)c1cccc(Br)c1
InChIInChI=1S/C9H9BrO3/c10-7-3-1-2-6(4-7)8(11)5-9(12)13/h1-4,8,11H,5H2,(H,12,13)/t8-/m0/s1
InChIKeyYXHYKPPAIDYCKX-QMMMGPOBSA-N
MW245.07 g/mol
LogP1.96
Rot. Bonds3

About (3S)-3-(3-bromophenyl)-3-hydroxypropanoic acid

(3S)-3-(3-bromophenyl)-3-hydroxypropanoic acid (PubChem CID 11673188) has the molecular formula C9H9BrO3 and a molecular weight of 245.07 g/mol. Its IUPAC name is (3S)-3-(3-bromophenyl)-3-hydroxypropanoic acid.

Molecular Properties

Compound Name(3S)-3-(3-bromophenyl)-3-hydroxypropanoic acid
PubChem CID11673188
Molecular FormulaC9H9BrO3
Molecular Weight245.07 g/mol
Exact Mass243.97
IUPAC Name(3S)-3-(3-bromophenyl)-3-hydroxypropanoic acid
SMILESO=C(O)C[C@H](O)c1cccc(Br)c1
InChIInChI=1S/C9H9BrO3/c10-7-3-1-2-6(4-7)8(11)5-9(12)13/h1-4,8,11H,5H2,(H,12,13)/t8-/m0/s1
InChIKeyYXHYKPPAIDYCKX-QMMMGPOBSA-N
XLogP1.96
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.07
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-bromo-3-(3-bromophenyl)propanoic acid
CID 11150960
3-(3-bromophenyl)-N,3-dihydroxy-N-methylpropanamide
CID 155534689
(3R)-3-hydroxy-3-(3-methylphenyl)propanoic acid
CID 11708164
3-(4-bromophenyl)-3-hydroxypropanoic acid
CID 11579638
2-(3-bromophenyl)-2-hydroxyacetic acid
CID 2757028
1-(3-bromophenyl)-3-methylidenepentan-1-ol
CID 66044340
S-(4-methylphenyl) (3R)-3-(3-bromophenyl)-3-hydroxypropanethioate
CID 177434874
ethyl 5-(3-bromophenyl)-5-hydroxy-3-oxopentanoate
CID 71472878
1-(3-bromophenyl)butan-1-ol
CID 18417756
(3S)-3-(3-bromophenyl)-3-(pyridine-4-carbonylamino)propanoic acid
CID 97324068
3-(3-bromophenyl)-4-oxo-4-pyridin-2-ylbutanoic acid
CID 84609688
3-(3-bromophenyl)-3-[(2-phenylacetyl)amino]propanoic acid
CID 53416015

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(3-bromophenyl)-3-hydroxypropanoic acid?
The IUPAC name of (3S)-3-(3-bromophenyl)-3-hydroxypropanoic acid (CID 11673188) is (3S)-3-(3-bromophenyl)-3-hydroxypropanoic acid.
What is the SMILES notation for (3S)-3-(3-bromophenyl)-3-hydroxypropanoic acid?
The canonical SMILES for (3S)-3-(3-bromophenyl)-3-hydroxypropanoic acid is O=C(O)C[C@H](O)c1cccc(Br)c1.
What is the InChIKey of (3S)-3-(3-bromophenyl)-3-hydroxypropanoic acid?
The InChIKey is YXHYKPPAIDYCKX-QMMMGPOBSA-N. The full InChI is InChI=1S/C9H9BrO3/c10-7-3-1-2-6(4-7)8(11)5-9(12)13/h1-4,8,11H,5H2,(H,12,13)/t8-/m0/s1.
What are the key properties of (3S)-3-(3-bromophenyl)-3-hydroxypropanoic acid?
(3S)-3-(3-bromophenyl)-3-hydroxypropanoic acid has a molecular weight of 245.07 g/mol, XLogP of 1.96, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(3-bromophenyl)-3-hydroxypropanoic acid is sourced from PubChem (CID 11673188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).