1-(3-bromo-4-ethoxyphenyl)-2-methylsulfonylethanone

C11H13BrO4S — CID 104656757

IUPAC1-(3-bromo-4-ethoxyphenyl)-2-methylsulfonylethanone
SMILESCCOc1ccc(C(=O)CS(C)(=O)=O)cc1Br
InChIInChI=1S/C11H13BrO4S/c1-3-16-11-5-4-8(6-9(11)12)10(13)7-17(2,14)15/h4-6H,3,7H2,1-2H3
InChIKeyBGZXWUIMRGIDCG-UHFFFAOYSA-N
MW321.19 g/mol
LogP2.08
Rot. Bonds5

About 1-(3-bromo-4-ethoxyphenyl)-2-methylsulfonylethanone

1-(3-bromo-4-ethoxyphenyl)-2-methylsulfonylethanone (PubChem CID 104656757) has the molecular formula C11H13BrO4S and a molecular weight of 321.19 g/mol. Its IUPAC name is 1-(3-bromo-4-ethoxyphenyl)-2-methylsulfonylethanone.

Molecular Properties

Compound Name1-(3-bromo-4-ethoxyphenyl)-2-methylsulfonylethanone
PubChem CID104656757
Molecular FormulaC11H13BrO4S
Molecular Weight321.19 g/mol
Exact Mass319.97
IUPAC Name1-(3-bromo-4-ethoxyphenyl)-2-methylsulfonylethanone
SMILESCCOc1ccc(C(=O)CS(C)(=O)=O)cc1Br
InChIInChI=1S/C11H13BrO4S/c1-3-16-11-5-4-8(6-9(11)12)10(13)7-17(2,14)15/h4-6H,3,7H2,1-2H3
InChIKeyBGZXWUIMRGIDCG-UHFFFAOYSA-N
XLogP2.08
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.19
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3-bromo-4-ethoxyphenyl)-3-methoxypropan-1-one
CID 82051325
5-(3-bromo-4-ethoxyphenyl)-5-oxopentanoic acid
CID 82051319
1-(3-bromo-4-ethoxyphenyl)-2-methylpropan-1-one
CID 104656822
3-bromo-N-[8-[(3-bromo-4-ethoxybenzoyl)amino]octyl]-4-ethoxybenzamide
CID 17233431
(3-amino-4,5-dichlorophenyl)-(3-bromo-4-ethoxyphenyl)methanone
CID 104662563
3-bromo-4-(3-bromo-4-ethoxybenzoyl)oxybenzoic acid
CID 54854376
(3-amino-2-methylphenyl)-(3-bromo-4-ethoxyphenyl)methanone
CID 104662561
3-bromo-4-ethoxy-N'-(4-methylbenzoyl)benzohydrazide
CID 17073866
prop-2-enyl 3-bromo-4-ethoxybenzoate
CID 54793268
(2-amino-4,5-difluorophenyl)-(3-bromo-4-ethoxyphenyl)methanone
CID 104662551
(3-bromo-4-ethoxyphenyl)-(4-chloro-2,5-difluorophenyl)methanone
CID 104656857
(3-bromo-4-ethoxyphenyl)-(3-chloro-2-methylphenyl)methanone
CID 107096226

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-4-ethoxyphenyl)-2-methylsulfonylethanone?
The IUPAC name of 1-(3-bromo-4-ethoxyphenyl)-2-methylsulfonylethanone (CID 104656757) is 1-(3-bromo-4-ethoxyphenyl)-2-methylsulfonylethanone.
What is the SMILES notation for 1-(3-bromo-4-ethoxyphenyl)-2-methylsulfonylethanone?
The canonical SMILES for 1-(3-bromo-4-ethoxyphenyl)-2-methylsulfonylethanone is CCOc1ccc(C(=O)CS(C)(=O)=O)cc1Br.
What is the InChIKey of 1-(3-bromo-4-ethoxyphenyl)-2-methylsulfonylethanone?
The InChIKey is BGZXWUIMRGIDCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrO4S/c1-3-16-11-5-4-8(6-9(11)12)10(13)7-17(2,14)15/h4-6H,3,7H2,1-2H3.
What are the key properties of 1-(3-bromo-4-ethoxyphenyl)-2-methylsulfonylethanone?
1-(3-bromo-4-ethoxyphenyl)-2-methylsulfonylethanone has a molecular weight of 321.19 g/mol, XLogP of 2.08, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-4-ethoxyphenyl)-2-methylsulfonylethanone is sourced from PubChem (CID 104656757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).