[4-(2-bromoacetyl)-2-methoxyphenyl] benzenesulfonate

C15H13BrO5S — CID 56994030

IUPAC[4-(2-bromoacetyl)-2-methoxyphenyl] benzenesulfonate
SMILESCOc1cc(C(=O)CBr)ccc1OS(=O)(=O)c1ccccc1
InChIInChI=1S/C15H13BrO5S/c1-20-15-9-11(13(17)10-16)7-8-14(15)21-22(18,19)12-5-3-2-4-6-12/h2-9H,10H2,1H3
InChIKeyORNFMAYQHUSQHA-UHFFFAOYSA-N
MW385.24 g/mol
LogP3.04
Rot. Bonds6

About [4-(2-bromoacetyl)-2-methoxyphenyl] benzenesulfonate

[4-(2-bromoacetyl)-2-methoxyphenyl] benzenesulfonate (PubChem CID 56994030) has the molecular formula C15H13BrO5S and a molecular weight of 385.24 g/mol. Its IUPAC name is [4-(2-bromoacetyl)-2-methoxyphenyl] benzenesulfonate.

Molecular Properties

Compound Name[4-(2-bromoacetyl)-2-methoxyphenyl] benzenesulfonate
PubChem CID56994030
Molecular FormulaC15H13BrO5S
Molecular Weight385.24 g/mol
Exact Mass383.97
IUPAC Name[4-(2-bromoacetyl)-2-methoxyphenyl] benzenesulfonate
SMILESCOc1cc(C(=O)CBr)ccc1OS(=O)(=O)c1ccccc1
InChIInChI=1S/C15H13BrO5S/c1-20-15-9-11(13(17)10-16)7-8-14(15)21-22(18,19)12-5-3-2-4-6-12/h2-9H,10H2,1H3
InChIKeyORNFMAYQHUSQHA-UHFFFAOYSA-N
XLogP3.04
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.24
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

2-[2-[3-(benzenesulfonyloxy)-4-methoxyphenyl]-2-oxoethyl]-1,3-dihydroindene-2-carboxylic acid
CID 58318358
2-[4-(2-bromoacetyl)-2-methoxyphenoxy]acetic acid
CID 140988709
(4-acetyl-2-methoxyphenyl) 3-bromobenzenesulfonate
CID 30327715
[2-methoxy-4-[(E)-3-oxobut-1-enyl]phenyl] benzenesulfonate
CID 135563931
[2-[2-(2-iodo-4,5-dimethoxyphenyl)-2-oxoethyl]phenyl] benzenesulfonate
CID 10918548
2-bromo-1-(4-methoxy-3-methylphenyl)ethanone
CID 13440066
2-bromo-1-(3-bromo-4-methoxyphenyl)ethanone
CID 2756849
2-(benzenesulfonyl)-1-(3-bromo-4-methoxyphenyl)ethanone
CID 62916683
[4-[(E)-[(3-ethoxy-4-methoxybenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] benzenesulfonate
CID 126330575
2-bromo-1-(4-methoxy-3-propoxyphenyl)ethanone
CID 54341335
2-bromo-1-[4-(hydroxymethyl)-3-methoxyphenyl]ethanone
CID 87613881
2-bromo-1-[3-(3-hydroxypropoxy)-4-methoxyphenyl]ethanone
CID 119094833

Frequently Asked Questions

What is the IUPAC name of [4-(2-bromoacetyl)-2-methoxyphenyl] benzenesulfonate?
The IUPAC name of [4-(2-bromoacetyl)-2-methoxyphenyl] benzenesulfonate (CID 56994030) is [4-(2-bromoacetyl)-2-methoxyphenyl] benzenesulfonate.
What is the SMILES notation for [4-(2-bromoacetyl)-2-methoxyphenyl] benzenesulfonate?
The canonical SMILES for [4-(2-bromoacetyl)-2-methoxyphenyl] benzenesulfonate is COc1cc(C(=O)CBr)ccc1OS(=O)(=O)c1ccccc1.
What is the InChIKey of [4-(2-bromoacetyl)-2-methoxyphenyl] benzenesulfonate?
The InChIKey is ORNFMAYQHUSQHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrO5S/c1-20-15-9-11(13(17)10-16)7-8-14(15)21-22(18,19)12-5-3-2-4-6-12/h2-9H,10H2,1H3.
What are the key properties of [4-(2-bromoacetyl)-2-methoxyphenyl] benzenesulfonate?
[4-(2-bromoacetyl)-2-methoxyphenyl] benzenesulfonate has a molecular weight of 385.24 g/mol, XLogP of 3.04, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-bromoacetyl)-2-methoxyphenyl] benzenesulfonate is sourced from PubChem (CID 56994030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).