3-(4-bromophenyl)-1-hydroxy-3-oxopropane-1-sulfonic acid

C9H9BrO5S — CID 46929386

IUPAC3-(4-bromophenyl)-1-hydroxy-3-oxopropane-1-sulfonic acid
SMILESO=C(CC(O)S(=O)(=O)O)c1ccc(Br)cc1
InChIInChI=1S/C9H9BrO5S/c10-7-3-1-6(2-4-7)8(11)5-9(12)16(13,14)15/h1-4,9,12H,5H2,(H,13,14,15)
InChIKeyMEMKMLBOUHUGJU-UHFFFAOYSA-N
MW309.14 g/mol
LogP1.23
Rot. Bonds4

About 3-(4-bromophenyl)-1-hydroxy-3-oxopropane-1-sulfonic acid

3-(4-bromophenyl)-1-hydroxy-3-oxopropane-1-sulfonic acid (PubChem CID 46929386) has the molecular formula C9H9BrO5S and a molecular weight of 309.14 g/mol. Its IUPAC name is 3-(4-bromophenyl)-1-hydroxy-3-oxopropane-1-sulfonic acid.

Molecular Properties

Compound Name3-(4-bromophenyl)-1-hydroxy-3-oxopropane-1-sulfonic acid
PubChem CID46929386
Molecular FormulaC9H9BrO5S
Molecular Weight309.14 g/mol
Exact Mass307.94
IUPAC Name3-(4-bromophenyl)-1-hydroxy-3-oxopropane-1-sulfonic acid
SMILESO=C(CC(O)S(=O)(=O)O)c1ccc(Br)cc1
InChIInChI=1S/C9H9BrO5S/c10-7-3-1-6(2-4-7)8(11)5-9(12)16(13,14)15/h1-4,9,12H,5H2,(H,13,14,15)
InChIKeyMEMKMLBOUHUGJU-UHFFFAOYSA-N
XLogP1.23
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.14
LogP ≤ 51.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

(3R)-1-(4-bromophenyl)-4,4,4-trichloro-3-hydroxybutan-1-one
CID 766976
(3S)-1-(4-bromophenyl)-3-methylhexane-1,5-dione
CID 51567159
(2R)-2-amino-4-(4-bromophenyl)-4-oxobutanoic acid
CID 94771214
1-(4-bromophenyl)-2-phosphanylethanone;hydrobromide
CID 173013220
1-(4-bromophenyl)-3-phenylbutan-1-one
CID 143974800
3-amino-1-(4-bromophenyl)-4-methoxybutan-1-one
CID 112629826
(2S)-4-(4-bromophenyl)-2-(cyclopropylamino)-4-oxobutanoic acid
CID 683172
4-(4-bromophenyl)-2-methyl-1-phenylbutane-1,4-dione
CID 173018498
1-(4-bromophenyl)-2-(tribromo-λ4-tellanyl)ethanone
CID 134926841
(2R)-4-(4-bromophenyl)-2-(4-bromophenyl)sulfanyl-4-oxobutanoate
CID 7104134
1-[4-(4-bromophenyl)phenyl]-2-hydroxyethanone
CID 123191704
2-(bromoamino)-1-(4-bromophenyl)ethanone
CID 86670861

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromophenyl)-1-hydroxy-3-oxopropane-1-sulfonic acid?
The IUPAC name of 3-(4-bromophenyl)-1-hydroxy-3-oxopropane-1-sulfonic acid (CID 46929386) is 3-(4-bromophenyl)-1-hydroxy-3-oxopropane-1-sulfonic acid.
What is the SMILES notation for 3-(4-bromophenyl)-1-hydroxy-3-oxopropane-1-sulfonic acid?
The canonical SMILES for 3-(4-bromophenyl)-1-hydroxy-3-oxopropane-1-sulfonic acid is O=C(CC(O)S(=O)(=O)O)c1ccc(Br)cc1.
What is the InChIKey of 3-(4-bromophenyl)-1-hydroxy-3-oxopropane-1-sulfonic acid?
The InChIKey is MEMKMLBOUHUGJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BrO5S/c10-7-3-1-6(2-4-7)8(11)5-9(12)16(13,14)15/h1-4,9,12H,5H2,(H,13,14,15).
What are the key properties of 3-(4-bromophenyl)-1-hydroxy-3-oxopropane-1-sulfonic acid?
3-(4-bromophenyl)-1-hydroxy-3-oxopropane-1-sulfonic acid has a molecular weight of 309.14 g/mol, XLogP of 1.23, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromophenyl)-1-hydroxy-3-oxopropane-1-sulfonic acid is sourced from PubChem (CID 46929386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).