4-(2-bromoacetyl)oxybenzenesulfonic acid

C8H7BrO5S — CID 88855110

IUPAC4-(2-bromoacetyl)oxybenzenesulfonic acid
SMILESO=C(CBr)Oc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C8H7BrO5S/c9-5-8(10)14-6-1-3-7(4-2-6)15(11,12)13/h1-4H,5H2,(H,11,12,13)
InChIKeyAMLQORBKTIVWMH-UHFFFAOYSA-N
MW295.11 g/mol
LogP1.23
Rot. Bonds3

About 4-(2-bromoacetyl)oxybenzenesulfonic acid

4-(2-bromoacetyl)oxybenzenesulfonic acid (PubChem CID 88855110) has the molecular formula C8H7BrO5S and a molecular weight of 295.11 g/mol. Its IUPAC name is 4-(2-bromoacetyl)oxybenzenesulfonic acid.

Molecular Properties

Compound Name4-(2-bromoacetyl)oxybenzenesulfonic acid
PubChem CID88855110
Molecular FormulaC8H7BrO5S
Molecular Weight295.11 g/mol
Exact Mass293.92
IUPAC Name4-(2-bromoacetyl)oxybenzenesulfonic acid
SMILESO=C(CBr)Oc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C8H7BrO5S/c9-5-8(10)14-6-1-3-7(4-2-6)15(11,12)13/h1-4H,5H2,(H,11,12,13)
InChIKeyAMLQORBKTIVWMH-UHFFFAOYSA-N
XLogP1.23
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.11
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

sodium 4-(2-bromoacetyl)oxybenzenesulfonate
CID 140590419
CID 131871996
CID 131871996
disodium;hydride;4-[6-oxo-6-(4-sulfophenoxy)hexanoyl]oxybenzenesulfonic acid
CID 173245085
4-(4-sulfophenoxy)carbonyloxybenzenesulfonic acid
CID 57218544
4-hexanoyloxybenzenesulfonic acid
CID 12010409
4-hex-3-enoyloxybenzenesulfonic acid
CID 56625450
4-hex-4-enoyloxybenzenesulfonic acid
CID 56625825
4-heptacosanoyloxybenzenesulfonic acid
CID 56605558
4-octacosanoyloxybenzenesulfonic acid
CID 56632110
4-[(3R)-3,5,5-trimethylhexanoyl]oxybenzenesulfonic acid
CID 134158447
4-(7-methyloctanoyloxy)benzenesulfonic acid
CID 11012475
Propanoic acid, 2,2-dimethyl-, 4-sulfophenyl ester, sodium salt (1:1)
CID 57369946

Frequently Asked Questions

What is the IUPAC name of 4-(2-bromoacetyl)oxybenzenesulfonic acid?
The IUPAC name of 4-(2-bromoacetyl)oxybenzenesulfonic acid (CID 88855110) is 4-(2-bromoacetyl)oxybenzenesulfonic acid.
What is the SMILES notation for 4-(2-bromoacetyl)oxybenzenesulfonic acid?
The canonical SMILES for 4-(2-bromoacetyl)oxybenzenesulfonic acid is O=C(CBr)Oc1ccc(S(=O)(=O)O)cc1.
What is the InChIKey of 4-(2-bromoacetyl)oxybenzenesulfonic acid?
The InChIKey is AMLQORBKTIVWMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7BrO5S/c9-5-8(10)14-6-1-3-7(4-2-6)15(11,12)13/h1-4H,5H2,(H,11,12,13).
What are the key properties of 4-(2-bromoacetyl)oxybenzenesulfonic acid?
4-(2-bromoacetyl)oxybenzenesulfonic acid has a molecular weight of 295.11 g/mol, XLogP of 1.23, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-bromoacetyl)oxybenzenesulfonic acid is sourced from PubChem (CID 88855110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).