3-(3-bromophenyl)-2-oxopropane-1-sulfonic acid

C9H9BrO4S — CID 115053028

IUPAC3-(3-bromophenyl)-2-oxopropane-1-sulfonic acid
SMILESO=C(Cc1cccc(Br)c1)CS(=O)(=O)O
InChIInChI=1S/C9H9BrO4S/c10-8-3-1-2-7(4-8)5-9(11)6-15(12,13)14/h1-4H,5-6H2,(H,12,13,14)
InChIKeySVGGFIZQTGKFRY-UHFFFAOYSA-N
MW293.14 g/mol
LogP1.45
Rot. Bonds4

About 3-(3-bromophenyl)-2-oxopropane-1-sulfonic acid

3-(3-bromophenyl)-2-oxopropane-1-sulfonic acid (PubChem CID 115053028) has the molecular formula C9H9BrO4S and a molecular weight of 293.14 g/mol. Its IUPAC name is 3-(3-bromophenyl)-2-oxopropane-1-sulfonic acid.

Molecular Properties

Compound Name3-(3-bromophenyl)-2-oxopropane-1-sulfonic acid
PubChem CID115053028
Molecular FormulaC9H9BrO4S
Molecular Weight293.14 g/mol
Exact Mass291.94
IUPAC Name3-(3-bromophenyl)-2-oxopropane-1-sulfonic acid
SMILESO=C(Cc1cccc(Br)c1)CS(=O)(=O)O
InChIInChI=1S/C9H9BrO4S/c10-8-3-1-2-7(4-8)5-9(11)6-15(12,13)14/h1-4H,5-6H2,(H,12,13,14)
InChIKeySVGGFIZQTGKFRY-UHFFFAOYSA-N
XLogP1.45
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.14
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(3-fluorophenyl)-2-oxopropane-1-sulfonic acid
CID 115038716
2-(3-bromophenyl)acetate
CID 3608673
2-(3-bromophenyl)acetamide
CID 11736027
1-(3-bromophenyl)-3-(3,4-dimethylphenyl)propan-2-one
CID 55186208
1-(3-bromophenyl)-3-(4-bromothiophen-2-yl)propan-2-one
CID 62621721
1-(5-bromo-2-fluorophenyl)-3-(3-bromophenyl)propan-2-one
CID 63409310
1-(3-bromophenyl)-3-naphthalen-1-ylpropan-2-one
CID 63409309
bromo 2-(3-bromophenyl)acetate
CID 174910278
2-[(3-bromophenyl)methylsulfonyl]acetic acid
CID 24709843
N,4-bis(3-bromophenyl)-3-oxobutanamide
CID 159771681
1-(3-bromophenyl)-3-propan-2-yloxypropan-2-one
CID 79566730
1-(3-bromophenyl)-3-phenylsulfanylpropan-2-one
CID 65141916

Frequently Asked Questions

What is the IUPAC name of 3-(3-bromophenyl)-2-oxopropane-1-sulfonic acid?
The IUPAC name of 3-(3-bromophenyl)-2-oxopropane-1-sulfonic acid (CID 115053028) is 3-(3-bromophenyl)-2-oxopropane-1-sulfonic acid.
What is the SMILES notation for 3-(3-bromophenyl)-2-oxopropane-1-sulfonic acid?
The canonical SMILES for 3-(3-bromophenyl)-2-oxopropane-1-sulfonic acid is O=C(Cc1cccc(Br)c1)CS(=O)(=O)O.
What is the InChIKey of 3-(3-bromophenyl)-2-oxopropane-1-sulfonic acid?
The InChIKey is SVGGFIZQTGKFRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BrO4S/c10-8-3-1-2-7(4-8)5-9(11)6-15(12,13)14/h1-4H,5-6H2,(H,12,13,14).
What are the key properties of 3-(3-bromophenyl)-2-oxopropane-1-sulfonic acid?
3-(3-bromophenyl)-2-oxopropane-1-sulfonic acid has a molecular weight of 293.14 g/mol, XLogP of 1.45, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromophenyl)-2-oxopropane-1-sulfonic acid is sourced from PubChem (CID 115053028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).